Purchasability


Ligand source activities (1 row/activity)

Select all ChEMBL ID Receptor Species Purchasable p-value
(-log)		 Activity
Type		 Activity
Relation		 Activity
Value		 Unit Assay Type Assay Description Mol
weight		 Rot
Bonds		 H don H acc LogP Smiles
CHEMBL237830 cxcr4_human Human Yes 9.5 EC50 = 0.3 nM Bind
Displacement of biotinylated TN14003 from CXCR4 in MDA-MB-231 cellsDisplacement of biotinylated TN14003 from CXCR4 in MDA-MB-231 cells
290 6 2 4 3.7 c1ccc(NCc2ccc(CNc3ccccn3)cc2)nc1
CHEMBL2372985 cxcr4_human Human No 9.4 EC50 = 0.4 nM Funct
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assayEffective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
None None None NCCCC[C@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCNC(N)=O)NC1=O
CHEMBL2372997 cxcr4_human Human No 9.3 EC50 = 0.5 nM Funct
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assayEffective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
None None None NCCCC[C@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCNC(N)=O)NC1=O
CHEMBL2372993 cxcr4_human Human No 9.2 EC50 = 0.6 nM Funct
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assayEffective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
None None None NCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O
CHEMBL2373004 cxcr4_human Human No 8.9 EC50 = 1.2 nM Funct
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assayEffective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
None None None NCCCC[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCNC(N)=O)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCNC(N)=O)NC1=O
CHEMBL3912645 cxcr4_human Human No 7.0 EC50 = 111 nM Bind
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assayAgonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assay
3080 81 50 42 -10.0 CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC(CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
CHEMBL4064397 cxcr4_human Human No 7.9 EC50 = 13.7 nM Bind
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of CXCL12-induced CXCR4+ cell migration pre-incubated for 10 mins before CXCL12 addition and measured after 2.5 hrs by flow cytometric analysisAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of CXCL12-induced CXCR4+ cell migration pre-incubated for 10 mins before CXCL12 addition and measured after 2.5 hrs by flow cytometric analysis
613 19 6 12 1.7 Cc1cc(NC2CCN(C(=O)CCNCC(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
CHEMBL2370125 cxcr4_human Human No 5.9 EC50 = 1300 nM Funct
Inhibition of HIV-induced cytopathogenicity in MT-4 cellInhibition of HIV-induced cytopathogenicity in MT-4 cell
None None None C[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
CHEMBL3924080 cxcr4_human Human No 6.9 EC50 = 138 nM Bind
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assayAgonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assay
None None None CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
CHEMBL3905094 cxcr4_human Human No 6.8 EC50 = 144 nM Bind
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assayAgonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assay
None None None CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
CHEMBL2179708 cxcr4_human Human No 4.8 EC50 = 14791.1 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2221068 cxcr4_human Human No 4.8 EC50 = 14791.1 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL3982241 cxcr4_human Human No 7.8 EC50 = 15 nM Bind
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assayAgonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assay
None None None CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
CHEMBL2370130 cxcr4_human Human No 7.8 EC50 = 15 nM Funct
Inhibition of HIV-induced cytopathogenicity in MT-4 cellInhibition of HIV-induced cytopathogenicity in MT-4 cell
None None None NCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCNC(N)=O)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC1=O
CHEMBL2370132 cxcr4_human Human No 7.8 EC50 = 15 nM Funct
Inhibition of HIV-induced cytopathogenicity in MT-4 cellInhibition of HIV-induced cytopathogenicity in MT-4 cell
None None None NCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC1=O
CHEMBL2179708 cxcr4_human Human No 4.8 EC50 = 15000 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2221068 cxcr4_human Human No 4.8 EC50 = 15000 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL3974242 cxcr4_human Human No 6.8 EC50 = 152 nM Bind
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assayAgonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assay
None None None CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
CHEMBL2370133 cxcr4_human Human No 7.8 EC50 = 16 nM Funct
Inhibition of HIV-induced cytopathogenicity in MT-4 cellInhibition of HIV-induced cytopathogenicity in MT-4 cell
None None None C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC1=O
CHEMBL2370136 cxcr4_human Human No 7.8 EC50 = 16 nM Funct
Inhibition of HIV-induced cytopathogenicity in MT-4 cellInhibition of HIV-induced cytopathogenicity in MT-4 cell
None None None NCCCC[C@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O
CHEMBL2370140 cxcr4_human Human No 7.8 EC50 = 16 nM Funct
Inhibition of HIV-induced cytopathogenicity in MT-4 cellInhibition of HIV-induced cytopathogenicity in MT-4 cell
None None None C[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O
CHEMBL2370105 cxcr4_human Human No 7.8 EC50 = 17 nM Funct
Inhibition of HIV-induced cytopathogenicity in MT-4 cellInhibition of HIV-induced cytopathogenicity in MT-4 cell
None None None C[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
CHEMBL2370139 cxcr4_human Human No 7.8 EC50 = 17 nM Funct
Inhibition of HIV-induced cytopathogenicity in MT-4 cellInhibition of HIV-induced cytopathogenicity in MT-4 cell
None None None C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC1=O
CHEMBL2370134 cxcr4_human Human No 7.8 EC50 = 18 nM Funct
Inhibition of HIV-induced cytopathogenicity in MT-4 cellInhibition of HIV-induced cytopathogenicity in MT-4 cell
None None None C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC1=O
CHEMBL1256529 cxcr4_human Human No 7.7 EC50 = 18.7 nM Bind
Displacement of [125I]-SDF-1-alpha from CXCR4 expressed in CHO cellsDisplacement of [125I]-SDF-1-alpha from CXCR4 expressed in CHO cells
2648 62 39 31 -3.3 N=C(N)NCCC[C@H](NC(=O)[C@H]1CSSC[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)CCC(=O)NCCCCCCN2CCC(NC(=O)C(=O)Nc3ccc(Cl)cc3)CC2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N1)C(N)=O
CHEMBL192685 cxcr4_human Human Yes 4.7 EC50 = 18620.9 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
CHEMBL2180080 cxcr4_human Human Yes 4.7 EC50 = 18620.9 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
CHEMBL3781301 cxcr4_human Human Yes 5.7 EC50 = 1900 nM Bind
Antagonist activity at CXCR4 expressed in human U373-MAGI cells assessed as inhibition of HIV1 gp120-induced cell-cell fusion between HIV1 NL4-3 envelope expressing HEK293T cells to CXCR4 expressing human U373-MAGI cells incubated for 6 hrs by luciferase reporter gene assayAntagonist activity at CXCR4 expressed in human U373-MAGI cells assessed as inhibition of HIV1 gp120-induced cell-cell fusion between HIV1 NL4-3 envelope expressing HEK293T cells to CXCR4 expressing human U373-MAGI cells incubated for 6 hrs by luciferase reporter gene assay
399 8 1 4 4.3 Oc1cccc(CN(CCN2CCCCC2)CC2CCCN(C3CCCC3)C2)c1
CHEMBL191687 cxcr4_human Human Yes 4.7 EC50 = 19000 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
CHEMBL2180081 cxcr4_human Human Yes 4.7 EC50 = 19000 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
CHEMBL192685 cxcr4_human Human Yes 4.7 EC50 = 19000 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
CHEMBL2180080 cxcr4_human Human Yes 4.7 EC50 = 19000 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
CHEMBL4163529 cxcr4_human Human No 4.7 EC50 = 19000 nM Funct
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced receptor activationAntagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced receptor activation
705 13 12 8 -1.4 N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](C/C=C/c2ccccc2)NC1=O
CHEMBL191687 cxcr4_human Human Yes 4.7 EC50 = 19498.5 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
CHEMBL2180081 cxcr4_human Human Yes 4.7 EC50 = 19498.5 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
CHEMBL2372989 cxcr4_human Human No 8.6 EC50 = 2.7 nM Funct
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assayEffective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
None None None NCCCC[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCNC(N)=O)NC1=O
CHEMBL2373002 cxcr4_human Human No 8.6 EC50 = 2.8 nM Funct
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assayEffective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
None None None NCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O
CHEMBL2370108 cxcr4_human Human No 8.6 EC50 = 2.8 nM Funct
Inhibition of HIV-induced cytopathogenicity in MT-4 cellInhibition of HIV-induced cytopathogenicity in MT-4 cell
None None None NCCCC[C@@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC1=O
CHEMBL3923006 cxcr4_human Human No 6.7 EC50 = 207 nM Bind
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assayAgonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assay
3137 86 45 43 -6.4 CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
CHEMBL2370126 cxcr4_human Human No 5.6 EC50 = 2500 nM Funct
Inhibition of HIV-induced cytopathogenicity in MT-4 cellInhibition of HIV-induced cytopathogenicity in MT-4 cell
None None None C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
CHEMBL4167050 cxcr4_human Human No 4.6 EC50 = 25000 nM Funct
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced receptor activationAntagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced receptor activation
725 10 10 7 -0.6 N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2180084 cxcr4_human Human No 6.6 EC50 = 257.0 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)C2(CCN(C(=N)N)CC2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2220522 cxcr4_human Human No 6.6 EC50 = 257.0 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)C2(CCN(C(=N)N)CC2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2180084 cxcr4_human Human No 6.6 EC50 = 260 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)C2(CCN(C(=N)N)CC2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2220522 cxcr4_human Human No 6.6 EC50 = 260 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)C2(CCN(C(=N)N)CC2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2179712 cxcr4_human Human No 5.5 EC50 = 2884.0 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2221016 cxcr4_human Human No 5.5 EC50 = 2884.0 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2179712 cxcr4_human Human No 5.5 EC50 = 2900 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2221016 cxcr4_human Human No 5.5 EC50 = 2900 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL4159875 cxcr4_human Human No 4.5 EC50 = 29000 nM Funct
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced receptor activationAntagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced receptor activation
699 13 12 8 -1.1 N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC2CCCCC2)NC1=O
CHEMBL2372983 cxcr4_human Human No 8.5 EC50 = 3.3 nM Funct
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assayEffective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
None None None NCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O
CHEMBL2370138 cxcr4_human Human Yes 8.5 EC50 = 3.3 nM Funct
Inhibition of HIV-induced cytopathogenicity in MT-4 cellInhibition of HIV-induced cytopathogenicity in MT-4 cell
None None None None
CHEMBL4172495 cxcr4_human Human No 4.5 EC50 = 31000 nM Funct
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced receptor activationAntagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced receptor activation
693 13 12 8 -1.8 N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCc2ccccc2)NC1=O
CHEMBL2180079 cxcr4_human Human No 5.5 EC50 = 3548.1 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None CC1(C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
CHEMBL2220430 cxcr4_human Human No 5.5 EC50 = 3548.1 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None CC1(C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
CHEMBL2373005 cxcr4_human Human No 7.4 EC50 = 36 nM Funct
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assayEffective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
None None None NCCCC[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCNC(N)=O)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCNC(N)=O)NC1=O
CHEMBL2370127 cxcr4_human Human No 6.4 EC50 = 360 nM Funct
Inhibition of HIV-induced cytopathogenicity in MT-4 cellInhibition of HIV-induced cytopathogenicity in MT-4 cell
None None None C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC1=O
CHEMBL2180079 cxcr4_human Human No 5.4 EC50 = 3600 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None CC1(C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
CHEMBL2220430 cxcr4_human Human No 5.4 EC50 = 3600 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None CC1(C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
CHEMBL2180078 cxcr4_human Human No 4.4 EC50 = 36000 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2220429 cxcr4_human Human No 4.4 EC50 = 36000 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2180078 cxcr4_human Human No 4.4 EC50 = 36307.8 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2220429 cxcr4_human Human No 4.4 EC50 = 36307.8 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2373000 cxcr4_human Human No 7.4 EC50 = 37 nM Funct
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assayEffective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
None None None NCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCNC(N)=O)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O
CHEMBL2372994 cxcr4_human Human No 8.4 EC50 = 4 nM Funct
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assayEffective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
None None None NCCCC[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCNC(N)=O)NC1=O
CHEMBL2370135 cxcr4_human Human No 8.4 EC50 = 4 nM Funct
Inhibition of HIV-induced cytopathogenicity in MT-4 cellInhibition of HIV-induced cytopathogenicity in MT-4 cell
None None None NCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCNC(N)=O)NC1=O
CHEMBL1256528 cxcr4_human Human No 8.4 EC50 = 4.4 nM Bind
Displacement of [125I]-SDF-1-alpha from CXCR4 expressed in CHO cellsDisplacement of [125I]-SDF-1-alpha from CXCR4 expressed in CHO cells
2620 60 39 31 -4.0 N=C(N)NCCCC(NC(=O)[C@H]1CSSC[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)CCC(=O)NCCCCN2CCC(NC(=O)C(=O)Nc3ccc(Cl)cc3)CC2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N1)C(N)=O
CHEMBL2373001 cxcr4_human Human No 8.3 EC50 = 4.6 nM Funct
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assayEffective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
None None None NCCCC[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCNC(N)=O)NC1=O
CHEMBL3914095 cxcr4_human Human No 7.4 EC50 = 40 nM Bind
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assayAgonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assay
None None None CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
CHEMBL2373003 cxcr4_human Human No 7.4 EC50 = 40 nM Funct
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assayEffective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
None None None NCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCNC(N)=O)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O
CHEMBL3038228 cxcr4_human Human No 6.4 EC50 = 400 nM Funct
Inhibition of HIV-induced cytopathogenicity in MT-4 cellInhibition of HIV-induced cytopathogenicity in MT-4 cell
None None None C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N1)C(=O)O
CHEMBL3327368 cxcr4_human Human No 4.4 EC50 = 43651.6 nM Funct
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assayAntagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL3327368 cxcr4_human Human No 4.4 EC50 = 44000 nM Funct
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assayAntagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2370109 cxcr4_human Human No 6.4 EC50 = 450 nM Funct
Inhibition of HIV-induced cytopathogenicity in MT-4 cellInhibition of HIV-induced cytopathogenicity in MT-4 cell
None None None NCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC1=O
CHEMBL2180076 cxcr4_human Human Yes 6.3 EC50 = 467.7 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL436283 cxcr4_human Human Yes 6.3 EC50 = 467.7 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2370106 cxcr4_human Human No 7.3 EC50 = 47 nM Funct
Inhibition of HIV-induced cytopathogenicity in MT-4 cellInhibition of HIV-induced cytopathogenicity in MT-4 cell
None None None C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC1=O
CHEMBL2180076 cxcr4_human Human Yes 6.3 EC50 = 470 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL436283 cxcr4_human Human Yes 6.3 EC50 = 470 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL1256530 cxcr4_human Human No 8.2 EC50 = 5.9 nM Bind
Displacement of [125I]-SDF-1-alpha from CXCR4 expressed in CHO cellsDisplacement of [125I]-SDF-1-alpha from CXCR4 expressed in CHO cells
2676 64 39 31 -2.5 N=C(N)NCCC[C@H](NC(=O)[C@H]1CSSC[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)CCC(=O)NCCCCCCCCN2CCC(NC(=O)C(=O)Nc3ccc(Cl)cc3)CC2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N1)C(N)=O
CHEMBL1256583 cxcr4_human Human No 8.2 EC50 = 5.9 nM Bind
Displacement of [125I]-SDF-1-alpha from CXCR4 expressed in CHO cellsDisplacement of [125I]-SDF-1-alpha from CXCR4 expressed in CHO cells
2676 64 39 31 -2.5 N=C(N)NCCC[C@H](NC(=O)[C@H]1CSSC[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)CCC(=O)NCCCCCCCCN2CCC(NC(=O)C(=O)Nc3ccc(Cl)cc3)CC2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N1)C(N)=O
CHEMBL3930215 cxcr4_human Human No 7.3 EC50 = 50 nM Bind
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assayAgonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assay
3170 84 51 43 -9.6 CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C/C=C/c1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
CHEMBL4170463 cxcr4_human Human No 5.3 EC50 = 5100 nM Funct
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced receptor activationAntagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced receptor activation
623 10 11 7 -2.4 N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
CHEMBL4159140 cxcr4_human Human No 4.3 EC50 = 51000 nM Funct
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced receptor activationAntagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced receptor activation
637 10 11 7 -2.0 C[C@H]1NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
CHEMBL3903301 cxcr4_human Human No 7.3 EC50 = 52 nM Bind
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assayAgonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assay
None None None CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
CHEMBL2180077 cxcr4_human Human Yes 6.3 EC50 = 520 nM Funct
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assayAntagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL436097 cxcr4_human Human Yes 6.3 EC50 = 520 nM Funct
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assayAntagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL3608763 cxcr4_human Human Yes 4.3 EC50 = 52000 nM Bind
Inhibition of CXCR4 assessed as reduction in fusion of human ACTOne-X4 cells as target cells expressing only CXCR4) with effector cells expressing HIV-8x envelope (CD4-independent requiring only CXCR4 and not CD4)Inhibition of CXCR4 assessed as reduction in fusion of human ACTOne-X4 cells as target cells expressing only CXCR4) with effector cells expressing HIV-8x envelope (CD4-independent requiring only CXCR4 and not CD4)
332 5 1 3 3.8 c1ccc(Cc2cn[nH]c2C2CCN(Cc3ccncc3)CC2)cc1
CHEMBL2180077 cxcr4_human Human Yes 6.3 EC50 = 524.8 nM Funct
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assayAntagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL436097 cxcr4_human Human Yes 6.3 EC50 = 524.8 nM Funct
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assayAntagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2180082 cxcr4_human Human No 5.3 EC50 = 5370.3 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2220520 cxcr4_human Human No 5.3 EC50 = 5370.3 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2180082 cxcr4_human Human No 5.3 EC50 = 5400 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2220520 cxcr4_human Human No 5.3 EC50 = 5400 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL3896146 cxcr4_human Human No 7.3 EC50 = 56 nM Bind
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assayAgonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assay
None None None CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
CHEMBL3038227 cxcr4_human Human No 7.3 EC50 = 56 nM Funct
Inhibition of HIV-induced cytopathogenicity in MT-4 cellInhibition of HIV-induced cytopathogenicity in MT-4 cell
None None None CC(N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
CHEMBL2180083 cxcr4_human Human No 6.3 EC50 = 560 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)C2(CCNCC2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2220521 cxcr4_human Human No 6.3 EC50 = 560 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)C2(CCNCC2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL4173917 cxcr4_human Human No 5.3 EC50 = 5600 nM Funct
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced receptor activationAntagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced receptor activation
729 12 12 8 -1.1 N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2cccc3ccccc23)NC1=O
CHEMBL2180083 cxcr4_human Human No 6.3 EC50 = 562.3 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)C2(CCNCC2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2220521 cxcr4_human Human No 6.3 EC50 = 562.3 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)C2(CCNCC2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL3327366 cxcr4_human Human No 4.2 EC50 = 57544.0 nM Funct
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assayAntagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
468 14 8 4 0.9 N=C(N)NCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCc1ccc2ccccc2c1
CHEMBL3976727 cxcr4_human Human No 7.2 EC50 = 58 nM Bind
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assayAgonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assay
None None None CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
CHEMBL3327366 cxcr4_human Human No 4.2 EC50 = 58000 nM Funct
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assayAntagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
468 14 8 4 0.9 N=C(N)NCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCc1ccc2ccccc2c1
CHEMBL4176060 cxcr4_human Human No 5.2 EC50 = 5888.4 nM Funct
Agonist activity at CXCR4 (unknown origin) expressed in HEK293T cells assessed as inhibition of forskolin-mediated cAMP accumulation after 20 mins by BRET assayAgonist activity at CXCR4 (unknown origin) expressed in HEK293T cells assessed as inhibition of forskolin-mediated cAMP accumulation after 20 mins by BRET assay
361 5 1 5 2.7 O=C(c1ccc(-n2cccn2)nc1)N1CCC(NCc2ccccc2)CC1
CHEMBL2372999 cxcr4_human Human No 8.2 EC50 = 6.6 nM Funct
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assayEffective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
None None None NCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCNC(N)=O)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O
CHEMBL2372995 cxcr4_human Human No 8.2 EC50 = 6.8 nM Funct
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assayEffective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
None None None NCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O
CHEMBL3327373 cxcr4_human Human No 4.2 EC50 = 60000 nM Funct
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assayAntagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL3327373 cxcr4_human Human No 4.2 EC50 = 60256.0 nM Funct
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assayAntagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL3963915 cxcr4_human Human No 7.2 EC50 = 61 nM Bind
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assayAgonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assay
2985 83 45 42 -8.2 CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
CHEMBL3956669 cxcr4_human Human No 4.2 EC50 = 61000 nM Funct
Antagonist activity at wild-type human CXCR4 expressed in COS7 cells co-expressing chimeric galphai assessed as inhibition of CXCL12-induced [3H]inositol-phosphate accumulation measured after 90 mins in presence of Myo-[2-3H]-inositol by scintillation proximity assayAntagonist activity at wild-type human CXCR4 expressed in COS7 cells co-expressing chimeric galphai assessed as inhibition of CXCL12-induced [3H]inositol-phosphate accumulation measured after 90 mins in presence of Myo-[2-3H]-inositol by scintillation proximity assay
602 10 6 5 2.4 N=C(N)NCCCC1CSC2CN(Cc3ccc4ccccc4c3Br)C(=O)[C@H](CCCNC(=N)N)N2C1=O
CHEMBL3956669 cxcr4_human Human No 4.2 EC50 = 61659.5 nM Funct
Antagonist activity at wild-type human CXCR4 expressed in COS7 cells co-expressing chimeric galphai assessed as inhibition of CXCL12-induced [3H]inositol-phosphate accumulation measured after 90 mins in presence of Myo-[2-3H]-inositol by scintillation proximity assayAntagonist activity at wild-type human CXCR4 expressed in COS7 cells co-expressing chimeric galphai assessed as inhibition of CXCL12-induced [3H]inositol-phosphate accumulation measured after 90 mins in presence of Myo-[2-3H]-inositol by scintillation proximity assay
602 10 6 5 2.4 N=C(N)NCCCC1CSC2CN(Cc3ccc4ccccc4c3Br)C(=O)[C@H](CCCNC(=N)N)N2C1=O
CHEMBL3896065 cxcr4_human Human No 7.2 EC50 = 62 nM Bind
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assayAgonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assay
3125 83 50 44 -10.8 CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
CHEMBL3327376 cxcr4_human Human No 4.2 EC50 = 63095.7 nM Funct
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assayAntagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
538 11 6 5 1.6 N=C(N)NCCC[C@@H]1CS[C@@H]2CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(=N)N)N2C1=O
CHEMBL3912312 cxcr4_human Human No 7.2 EC50 = 64 nM Bind
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assayAgonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assay
3169 82 52 43 -9.8 CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)c1cc2ccccc2[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
CHEMBL3327376 cxcr4_human Human No 4.2 EC50 = 64000 nM Funct
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assayAntagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
538 11 6 5 1.6 N=C(N)NCCC[C@@H]1CS[C@@H]2CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(=N)N)N2C1=O
CHEMBL3978794 cxcr4_human Human No 7.2 EC50 = 65 nM Bind
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assayAgonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assay
None None None CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
CHEMBL2180085 cxcr4_human Human Yes 6.2 EC50 = 660 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2220487 cxcr4_human Human Yes 6.2 EC50 = 660 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2180085 cxcr4_human Human Yes 6.2 EC50 = 660.7 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2220487 cxcr4_human Human Yes 6.2 EC50 = 660.7 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2179709 cxcr4_human Human No 6.2 EC50 = 676.1 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(NC(=N)N)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2221069 cxcr4_human Human No 6.2 EC50 = 676.1 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(NC(=N)N)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2372986 cxcr4_human Human No 7.2 EC50 = 68 nM Funct
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assayEffective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
None None None NCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCNC(N)=O)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O
CHEMBL3779982 cxcr4_human Human Yes 7.2 EC50 = 68.4 nM Bind
Displacement of [125I]SDF-1 from human CXCR4 expressed in HEK293 cell membraneDisplacement of [125I]SDF-1 from human CXCR4 expressed in HEK293 cell membrane
501 12 5 7 4.8 c1ccc2c(NC3CCNCC3)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)nc2c1
CHEMBL2179709 cxcr4_human Human No 6.2 EC50 = 680 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(NC(=N)N)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2221069 cxcr4_human Human No 6.2 EC50 = 680 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(NC(=N)N)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL1256530 cxcr4_human Human No 8.2 EC50 = 7.1 nM Bind
Displacement of [125I]-SDF-1-alpha from CXCR4 expressed in CHO cellsDisplacement of [125I]-SDF-1-alpha from CXCR4 expressed in CHO cells
2676 64 39 31 -2.5 N=C(N)NCCC[C@H](NC(=O)[C@H]1CSSC[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)CCC(=O)NCCCCCCCCN2CCC(NC(=O)C(=O)Nc3ccc(Cl)cc3)CC2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N1)C(N)=O
CHEMBL1256583 cxcr4_human Human No 8.2 EC50 = 7.1 nM Bind
Displacement of [125I]-SDF-1-alpha from CXCR4 expressed in CHO cellsDisplacement of [125I]-SDF-1-alpha from CXCR4 expressed in CHO cells
2676 64 39 31 -2.5 N=C(N)NCCC[C@H](NC(=O)[C@H]1CSSC[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)CCC(=O)NCCCCCCCCN2CCC(NC(=O)C(=O)Nc3ccc(Cl)cc3)CC2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N1)C(N)=O
CHEMBL2372990 cxcr4_human Human No 8.1 EC50 = 7.8 nM Funct
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assayEffective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
None None None NCCCC[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCNC(N)=O)NC1=O
CHEMBL3608763 cxcr4_human Human Yes 4.2 EC50 = 70000 nM Bind
Inhibition of CXCR4 assessed as reduction in fusion of human HeLa/67 as target cells expressing CD4, CCR5, and CXCR4) and Lai envelope-expressing effector cells (CXCR4-tropic/CD4-dependent)Inhibition of CXCR4 assessed as reduction in fusion of human HeLa/67 as target cells expressing CD4, CCR5, and CXCR4) and Lai envelope-expressing effector cells (CXCR4-tropic/CD4-dependent)
332 5 1 3 3.8 c1ccc(Cc2cn[nH]c2C2CCN(Cc3ccncc3)CC2)cc1
CHEMBL2372998 cxcr4_human Human No 7.1 EC50 = 72 nM Funct
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assayEffective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
None None None NCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O
CHEMBL2180086 cxcr4_human Human No 5.1 EC50 = 7200 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2220488 cxcr4_human Human No 5.1 EC50 = 7200 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2180086 cxcr4_human Human No 5.1 EC50 = 7244.4 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2220488 cxcr4_human Human No 5.1 EC50 = 7244.4 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL3959440 cxcr4_human Human No 7.1 EC50 = 74 nM Bind
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assayAgonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assay
3268 83 51 43 -7.5 CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cc2cccc3ccc4cccc1c4c32)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
CHEMBL3955461 cxcr4_human Human No 7.1 EC50 = 76 nM Bind
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assayAgonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assay
None None None CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
CHEMBL2180077 cxcr4_human Human Yes 6.1 EC50 = 776.3 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL436097 cxcr4_human Human Yes 6.1 EC50 = 776.3 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2180077 cxcr4_human Human Yes 6.1 EC50 = 780 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL436097 cxcr4_human Human Yes 6.1 EC50 = 780 nM Funct
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation countingAntagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL3327375 cxcr4_human Human No 4.1 EC50 = 79432.8 nM Funct
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assayAntagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
538 11 6 5 1.6 N=C(N)NCCC[C@H]1C(=O)N(CCc2ccc3ccccc3c2)C[C@@H]2SC[C@H](CCCNC(=N)N)C(=O)N21
CHEMBL2370104 cxcr4_human Human No 8.1 EC50 = 8.3 nM Funct
Inhibition of HIV-induced cytopathogenicity in MT-4 cellInhibition of HIV-induced cytopathogenicity in MT-4 cell
None None None NCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC1=O
CHEMBL2372996 cxcr4_human Human No 8.1 EC50 = 8.9 nM Funct
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assayEffective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
None None None NCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O
CHEMBL3327375 cxcr4_human Human No 4.1 EC50 = 80000 nM Funct
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assayAntagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
538 11 6 5 1.6 N=C(N)NCCC[C@H]1C(=O)N(CCc2ccc3ccccc3c2)C[C@@H]2SC[C@H](CCCNC(=N)N)C(=O)N21
CHEMBL3902240 cxcr4_human Human No 7.1 EC50 = 81 nM Bind
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assayAgonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assay
3244 83 51 43 -8.1 CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc2cc3ccccc3cc2c1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
CHEMBL3940962 cxcr4_human Human No 7.1 EC50 = 83 nM Bind
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assayAgonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assay
None None None CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
CHEMBL3949729 cxcr4_human Human No 7.1 EC50 = 83 nM Bind
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assayAgonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assay
None None None CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
CHEMBL3327367 cxcr4_human Human No 4.1 EC50 = 85113.8 nM Funct
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assayAntagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
None None None CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
CHEMBL3327367 cxcr4_human Human No 4.1 EC50 = 86000 nM Funct
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assayAntagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
None None None CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
CHEMBL853 cxcr4_human Human Yes 7.1 EC50 = 88 nM Funct
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assayEffective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
211 2 2 6 -0.5 Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1
CHEMBL2370124 cxcr4_human Human No 6.1 EC50 = 880 nM Funct
Inhibition of HIV-induced cytopathogenicity in MT-4 cellInhibition of HIV-induced cytopathogenicity in MT-4 cell
None None None NCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC1=O
CHEMBL2370137 cxcr4_human Human No 8.0 EC50 = 9.3 nM Funct
Inhibition of HIV-induced cytopathogenicity in MT-4 cellInhibition of HIV-induced cytopathogenicity in MT-4 cell
None None None C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O
CHEMBL3924163 cxcr4_human Human No 7.0 EC50 = 92 nM Bind
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assayAgonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assay
None None None CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
CHEMBL3970509 cxcr4_human Human No 7.0 EC50 = 94 nM Bind
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assayAgonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assay
None None None CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
CHEMBL4164659 cxcr4_human Human No 5.0 EC50 = 9549.9 nM Funct
Agonist activity at CXCR4 (unknown origin) expressed in HEK293T cells assessed as inhibition of forskolin-mediated cAMP accumulation after 20 mins by BRET assayAgonist activity at CXCR4 (unknown origin) expressed in HEK293T cells assessed as inhibition of forskolin-mediated cAMP accumulation after 20 mins by BRET assay
321 7 2 5 2.5 O=C(NCCCNc1ccccc1)c1ccc(-n2cccn2)nc1
CHEMBL4751485 cxcr4_human Human No 10.7 IC50 = 0.0 nM Funct
Antagonist activity at CXCR4 in human CD4-positive T cells assessed as inhibition of CXCL12-induced calcium signal incubated for 20 mins by FLIPR assayAntagonist activity at CXCR4 in human CD4-positive T cells assessed as inhibition of CXCL12-induced calcium signal incubated for 20 mins by FLIPR assay
366 4 0 6 2.4 Cc1nc(CN(C)[C@H]2CCCc3cccnc32)cc(N2CCN(C)CC2)n1
CHEMBL4799439 cxcr4_human Human No 9.6 IC50 = 0.3 nM Funct
Antagonist activity at CXCR4 in human CD4-positive T cells assessed as inhibition of CXCL12-induced cytosolic calcium flux preincubated for 20 mins followed by CXCL12 addition by calcium 4 dye based FLIPR TETRA analysisAntagonist activity at CXCR4 in human CD4-positive T cells assessed as inhibition of CXCL12-induced cytosolic calcium flux preincubated for 20 mins followed by CXCL12 addition by calcium 4 dye based FLIPR TETRA analysis
366 4 0 6 2.6 Cc1nc(CN2CCC[C@H]2c2ncccc2C)cc(N2CCN(C)CC2)n1
CHEMBL237830 cxcr4_human Human Yes 9.5 IC50 = 0.3 nM Bind
Binding affinity to CXCR4 in human MDA-MB-231 cells preincubated for 15 mins followed by biotinylated TN41003 addition measured after 30 mins by rhodamine staining-based assayBinding affinity to CXCR4 in human MDA-MB-231 cells preincubated for 15 mins followed by biotinylated TN41003 addition measured after 30 mins by rhodamine staining-based assay
290 6 2 4 3.7 c1ccc(NCc2ccc(CNc3ccccn3)cc2)nc1
CHEMBL1242210 cxcr4_human Human Yes 9.5 IC50 = 0.3 nM Bind
Inhibition of CXCR4-mediated chemotaxis in SDF1-stimulated human U937 cells treated 15 mins before SDF1 challenge measured after 2 hrs by luminescence assayInhibition of CXCR4-mediated chemotaxis in SDF1-stimulated human U937 cells treated 15 mins before SDF1 challenge measured after 2 hrs by luminescence assay
420 5 1 7 2.5 CN1CCN(c2cccc3nc(CN(C)[C@H]4CCCc5cccnc54)c(CO)n23)CC1
CHEMBL4792975 cxcr4_human Human No 9.4 IC50 = 0.4 nM Funct
Antagonist activity at CXCR4 in human CD4-positive T cells assessed as inhibition of CXCL12-induced cytosolic calcium flux preincubated for 20 mins followed by CXCL12 addition by calcium 4 dye based FLIPR TETRA analysisAntagonist activity at CXCR4 in human CD4-positive T cells assessed as inhibition of CXCL12-induced cytosolic calcium flux preincubated for 20 mins followed by CXCL12 addition by calcium 4 dye based FLIPR TETRA analysis
380 4 0 6 3.0 Cc1nc(CN2CCC[C@H]2c2ncccc2C)cc(N2CCCN(C)CC2)n1
CHEMBL1242211 cxcr4_human Human Yes 9.3 IC50 = 0.5 nM Bind
Inhibition of Mab 12G5 binding to CXCR4 D181A mutant expressed in HEK293 cellsInhibition of Mab 12G5 binding to CXCR4 D181A mutant expressed in HEK293 cells
479 17 1 6 4.7 CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
CHEMBL2062277 cxcr4_human Human Yes 9.3 IC50 = 0.5 nM Bind
Inhibition of Mab 12G5 binding to CXCR4 D181A mutant expressed in HEK293 cellsInhibition of Mab 12G5 binding to CXCR4 D181A mutant expressed in HEK293 cells
479 17 1 6 4.7 CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
CHEMBL1242211 cxcr4_human Human Yes 9.3 IC50 = 0.5 nM Bind
Inhibition of Mab 12G5 binding to CXCR4 H203A mutant expressed in HEK293 cellsInhibition of Mab 12G5 binding to CXCR4 H203A mutant expressed in HEK293 cells
479 17 1 6 4.7 CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
CHEMBL2062277 cxcr4_human Human Yes 9.3 IC50 = 0.5 nM Bind
Inhibition of Mab 12G5 binding to CXCR4 H203A mutant expressed in HEK293 cellsInhibition of Mab 12G5 binding to CXCR4 H203A mutant expressed in HEK293 cells
479 17 1 6 4.7 CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
CHEMBL393882 cxcr4_human Human Yes 9.2 IC50 = 0.6 nM Bind
Inhibition of CXCR4 in MDA-MB-231 cellsInhibition of CXCR4 in MDA-MB-231 cells
None None None N=C(N)NCCC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
CHEMBL1242211 cxcr4_human Human Yes 9.2 IC50 = 0.6 nM Bind
Displacement of [125I]SDF-1alpha form CXCR4 expressed in CHO cells by scintillation countingDisplacement of [125I]SDF-1alpha form CXCR4 expressed in CHO cells by scintillation counting
479 17 1 6 4.7 CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
CHEMBL2062277 cxcr4_human Human Yes 9.2 IC50 = 0.6 nM Bind
Displacement of [125I]SDF-1alpha form CXCR4 expressed in CHO cells by scintillation countingDisplacement of [125I]SDF-1alpha form CXCR4 expressed in CHO cells by scintillation counting
479 17 1 6 4.7 CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
CHEMBL1242211 cxcr4_human Human Yes 9.2 IC50 = 0.6 nM Bind
Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in CHO cells by scintillation counting analysisDisplacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in CHO cells by scintillation counting analysis
479 17 1 6 4.7 CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
CHEMBL2062277 cxcr4_human Human Yes 9.2 IC50 = 0.6 nM Bind
Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in CHO cells by scintillation counting analysisDisplacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in CHO cells by scintillation counting analysis
479 17 1 6 4.7 CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
CHEMBL4203703 cxcr4_human Human No 9.1 IC50 = 0.7 nM Funct
Antagonist activity at CXCR4 in human CD4+ T cells assessed as inhibition of CXCL12-mediated cytosolic calcium level preincubated with compounds followed by CXCL12 stimulation by calcium 4 dye-based FLIPR assayAntagonist activity at CXCR4 in human CD4+ T cells assessed as inhibition of CXCL12-mediated cytosolic calcium level preincubated with compounds followed by CXCL12 stimulation by calcium 4 dye-based FLIPR assay
352 4 0 6 2.1 CN1CCN(c2cc(CN(C)[C@H]3CCCc4cccnc43)ncn2)CC1
CHEMBL1802333 cxcr4_human Human Yes 9.1 IC50 = 0.8 nM Funct
Antagonist activity at human CXCR4 expressed in human U87 cells expressing CD4 assessed as inhibition of CXCL12-induced cAMP production pretreated for 15 mins before forskolin challenge by TR-FRET analysisAntagonist activity at human CXCR4 expressed in human U87 cells expressing CD4 assessed as inhibition of CXCL12-induced cAMP production pretreated for 15 mins before forskolin challenge by TR-FRET analysis
472 10 3 9 3.0 Fc1cnc(Cl)nc1NCc1ccc(CNc2ccnc(NCCN3CCOCC3)n2)cc1
CHEMBL1242211 cxcr4_human Human Yes 9.1 IC50 = 0.8 nM Bind
Inhibition of Mab 12G5 binding to CXCR4 H113A mutant expressed in HEK293 cellsInhibition of Mab 12G5 binding to CXCR4 H113A mutant expressed in HEK293 cells
479 17 1 6 4.7 CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
CHEMBL2062277 cxcr4_human Human Yes 9.1 IC50 = 0.8 nM Bind
Inhibition of Mab 12G5 binding to CXCR4 H113A mutant expressed in HEK293 cellsInhibition of Mab 12G5 binding to CXCR4 H113A mutant expressed in HEK293 cells
479 17 1 6 4.7 CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
CHEMBL18442 cxcr4_human Human Yes 9.1 IC50 = 0.8 nM Bind
Displacement of [125I]SDF1alpha from CXCR4 expressed in CHOK1 cellsDisplacement of [125I]SDF1alpha from CXCR4 expressed in CHOK1 cells
502 4 6 8 0.4 C1CNCCN(CCCNCCNC1)Cc1ccc(cc1)CN1CCNCCCNCCNCCC1
CHEMBL1242210 cxcr4_human Human Yes 9.1 IC50 = 0.9 nM Funct
Antagonist activity at human CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1-induced response treated 30 mins before agonist challenge by FLIPR assayAntagonist activity at human CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1-induced response treated 30 mins before agonist challenge by FLIPR assay
420 5 1 7 2.5 CN1CCN(c2cccc3nc(CN(C)[C@H]4CCCc5cccnc54)c(CO)n23)CC1
CHEMBL4163246 cxcr4_human Human No 9.0 IC50 = 1 nM Funct
Antagonist activity at CXCR4 (unknown origin)Antagonist activity at CXCR4 (unknown origin)
None None None N=C(N)NCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N1)C(N)=O
CHEMBL3091683 cxcr4_human Human No 9.0 IC50 = 1 nM Funct
Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assayAntagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay
455 10 2 5 4.4 c1ccc(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)nc1
CHEMBL3938042 cxcr4_human Human No 9.0 IC50 = 1 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
566 10 1 7 5.6 c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCNCC1)Cc1nccc2c3ccccc3n(CCC3CCOCC3)c12
CHEMBL3956608 cxcr4_human Human No 9.0 IC50 = 1 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
513 9 1 7 5.5 CC(C)(C)OC(=O)Cn1c2ccccc2c2ccnc(CN(CCCCN)[C@H]3CCCc4cccnc43)c21
CHEMBL1802286 cxcr4_rat Rat No 9.0 IC50 = 1 nM Bind
Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
309 6 2 5 3.2 Fc1ccc(NCc2ccc(CNc3ncccn3)cc2)nc1
CHEMBL1802287 cxcr4_rat Rat No 9.0 IC50 = 1 nM Bind
Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
309 6 2 5 3.2 Fc1cccc(NCc2ccc(CNc3ncccn3)cc2)n1
CHEMBL1802323 cxcr4_rat Rat No 9.0 IC50 = 1 nM Bind
Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
325 6 2 5 3.7 Clc1cccc(NCc2ccc(CNc3ncccn3)cc2)n1
CHEMBL1802330 cxcr4_rat Rat No 9.0 IC50 = 1 nM Bind
Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
328 6 2 6 2.8 Fc1nccc(NCc2ccc(CNc3ccnc(F)n3)cc2)n1
CHEMBL237629 cxcr4_rat Rat No 9.0 IC50 = 1 nM Bind
Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
348 8 2 4 4.9 COc1cccc(NCc2ccc(CNc3cccc(OC)c3)cc2)c1
CHEMBL3896101 cxcr4_rat Rat No 9.0 IC50 = 1 nM Bind
Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
364 6 2 6 3.0 Fc1cc(F)nc(NCc2ccc(CNc3nc(F)cc(F)n3)cc2)n1
CHEMBL3912875 cxcr4_rat Rat Yes 9.0 IC50 = 1 nM Bind
Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
258 5 2 4 2.7 O=[N+]([O-])c1ccccc1NCc1ccc(CO)cc1
CHEMBL392423 cxcr4_rat Rat Yes 9.0 IC50 = 1 nM Bind
Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
378 8 2 6 4.7 O=[N+]([O-])c1cccc(NCc2ccc(CNc3cccc([N+](=O)[O-])c3)cc2)c1
CHEMBL3964805 cxcr4_rat Rat No 9.0 IC50 = 1 nM Bind
Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
396 6 2 6 4.1 Fc1cnc(NCc2ccc(CNc3ncc(F)c(Cl)n3)cc2)nc1Cl
CHEMBL3985608 cxcr4_rat Rat No 9.0 IC50 = 1 nM Bind
Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
217 4 1 3 2.6 FCc1ccc(CNc2ncccn2)cc1
CHEMBL3986129 cxcr4_rat Rat No 9.0 IC50 = 1 nM Bind
Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
388 8 2 8 2.8 COc1nc(NCc2ccc(CNc3ncc(F)c(OC)n3)cc2)ncc1F
CHEMBL1242211 cxcr4_human Human Yes 9.0 IC50 = 1 nM Bind
Inhibition of Mab 12G5 binding to CXCR4 E275A mutant expressed in HEK293 cellsInhibition of Mab 12G5 binding to CXCR4 E275A mutant expressed in HEK293 cells
479 17 1 6 4.7 CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
CHEMBL2062277 cxcr4_human Human Yes 9.0 IC50 = 1 nM Bind
Inhibition of Mab 12G5 binding to CXCR4 E275A mutant expressed in HEK293 cellsInhibition of Mab 12G5 binding to CXCR4 E275A mutant expressed in HEK293 cells
479 17 1 6 4.7 CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
CHEMBL1242211 cxcr4_human Human Yes 9.0 IC50 = 1 nM Bind
Inhibition of Mab 12G5 binding to CXCR4 V280A mutant expressed in HEK293 cellsInhibition of Mab 12G5 binding to CXCR4 V280A mutant expressed in HEK293 cells
479 17 1 6 4.7 CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
CHEMBL2062277 cxcr4_human Human Yes 9.0 IC50 = 1 nM Bind
Inhibition of Mab 12G5 binding to CXCR4 V280A mutant expressed in HEK293 cellsInhibition of Mab 12G5 binding to CXCR4 V280A mutant expressed in HEK293 cells
479 17 1 6 4.7 CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
CHEMBL1202231 cxcr4_human Human Yes 9.0 IC50 = 1 nM Bind
Inhibitory activity against CX3C chemokine receptor 4-specific monoclonal antibody 12G5 (mAb-12G5) binding to human chemokinin receptor CXCR4 in lymphocytic SUP-T1 cellsInhibitory activity against CX3C chemokine receptor 4-specific monoclonal antibody 12G5 (mAb-12G5) binding to human chemokinin receptor CXCR4 in lymphocytic SUP-T1 cells
570 4 4 8 2.0 c1cc2nc(c1)CCNCCN(Cc1ccc(CN3CCNCCc4cccc(n4)CCNCC3)cc1)CCNCC2
CHEMBL338074 cxcr4_human Human Yes 9.0 IC50 = 1 nM Bind
Inhibitory activity against CX3C chemokine receptor 4-specific monoclonal antibody 12G5 (mAb-12G5) binding to human chemokinin receptor CXCR4 in lymphocytic SUP-T1 cellsInhibitory activity against CX3C chemokine receptor 4-specific monoclonal antibody 12G5 (mAb-12G5) binding to human chemokinin receptor CXCR4 in lymphocytic SUP-T1 cells
570 4 4 8 2.0 c1cc2nc(c1)CCNCCN(Cc1ccc(CN3CCNCCc4cccc(n4)CCNCC3)cc1)CCNCC2
CHEMBL1242210 cxcr4_human Human Yes 9.0 IC50 = 1.1 nM Funct
Antagonist activity at human CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1-induced response treated before agonist challenge measured after 15 mins by FLIPR assayAntagonist activity at human CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1-induced response treated before agonist challenge measured after 15 mins by FLIPR assay
420 5 1 7 2.5 CN1CCN(c2cccc3nc(CN(C)[C@H]4CCCc5cccnc54)c(CO)n23)CC1
CHEMBL460491 cxcr4_human Human Yes 9.0 IC50 = 1.1 nM Funct
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilizationActivity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization
406 4 1 5 5.4 CC1(C)N=c2n(C1)c(cs2)CS/C(=N\C1CCCCC1)/NC1CCCCC1
CHEMBL4799191 cxcr4_human Human No 9.0 IC50 = 1.1 nM Funct
Antagonist activity at CXCR4 in human CD4-positive T cells assessed as inhibition of CXCL12-induced cytosolic calcium flux preincubated for 20 mins followed by CXCL12 addition by calcium 4 dye based FLIPR TETRA analysisAntagonist activity at CXCR4 in human CD4-positive T cells assessed as inhibition of CXCL12-induced cytosolic calcium flux preincubated for 20 mins followed by CXCL12 addition by calcium 4 dye based FLIPR TETRA analysis
384 4 0 6 2.7 Cc1nc(CN2CCC[C@H]2c2ncccc2C)c(F)c(N2CCN(C)CC2)n1
CHEMBL1242211 cxcr4_human Human Yes 8.9 IC50 = 1.2 nM Bind
Inhibition of Mab 12G5 binding to CXCR4 I284A mutant expressed in HEK293 cellsInhibition of Mab 12G5 binding to CXCR4 I284A mutant expressed in HEK293 cells
479 17 1 6 4.7 CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
CHEMBL2062277 cxcr4_human Human Yes 8.9 IC50 = 1.2 nM Bind
Inhibition of Mab 12G5 binding to CXCR4 I284A mutant expressed in HEK293 cellsInhibition of Mab 12G5 binding to CXCR4 I284A mutant expressed in HEK293 cells
479 17 1 6 4.7 CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
CHEMBL1644092 cxcr4_human Human No 8.9 IC50 = 1.3 nM Funct
Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signalingAntagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signaling
388 6 2 6 3.5 NCc1ncoc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
CHEMBL1242211 cxcr4_human Human Yes 8.9 IC50 = 1.3 nM Bind
Inhibition of Mab 12G5 binding to CXCR4 W283A mutant expressed in HEK293 cellsInhibition of Mab 12G5 binding to CXCR4 W283A mutant expressed in HEK293 cells
479 17 1 6 4.7 CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
CHEMBL2062277 cxcr4_human Human Yes 8.9 IC50 = 1.3 nM Bind
Inhibition of Mab 12G5 binding to CXCR4 W283A mutant expressed in HEK293 cellsInhibition of Mab 12G5 binding to CXCR4 W283A mutant expressed in HEK293 cells
479 17 1 6 4.7 CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
CHEMBL2012527 cxcr4_human Human No 8.9 IC50 = 1.4 nM Bind
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma countingDisplacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting
None None None CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC1=O
CHEMBL1242211 cxcr4_human Human Yes 8.8 IC50 = 1.5 nM Bind
Inhibition of Mab 12G5 binding to CXCR4 V99A mutant expressed in HEK293 cellsInhibition of Mab 12G5 binding to CXCR4 V99A mutant expressed in HEK293 cells
479 17 1 6 4.7 CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
CHEMBL2062277 cxcr4_human Human Yes 8.8 IC50 = 1.5 nM Bind
Inhibition of Mab 12G5 binding to CXCR4 V99A mutant expressed in HEK293 cellsInhibition of Mab 12G5 binding to CXCR4 V99A mutant expressed in HEK293 cells
479 17 1 6 4.7 CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
CHEMBL4078698 cxcr4_human Human No 8.8 IC50 = 1.5 nM Bind
Inhibition of anti-CXCR4 PE antibody clone 12G5 binding to CXCR4 in human CCRF-CEM cells preincubated for 30 mins followed by anti-CXCR4 PE antibody clone 12G5 addition measured after 30 mins by flow cytometric methodInhibition of anti-CXCR4 PE antibody clone 12G5 binding to CXCR4 in human CCRF-CEM cells preincubated for 30 mins followed by anti-CXCR4 PE antibody clone 12G5 addition measured after 30 mins by flow cytometric method
1019 18 14 12 -0.2 CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CSSC(C)(C)[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
CHEMBL2012525 cxcr4_human Human No 8.8 IC50 = 1.6 nM Bind
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma countingDisplacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting
None None None N=C(N)NCCC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
CHEMBL4457992 cxcr4_human Human No 8.8 IC50 = 1.6 nM Bind
Competitive inhibition of TAMRAAc-TZ14011 binding to CXCR4 (unknown origin) expressed in CHO cells in presence of ZnCl2 by NanoBRET assay relative to controlCompetitive inhibition of TAMRAAc-TZ14011 binding to CXCR4 (unknown origin) expressed in CHO cells in presence of ZnCl2 by NanoBRET assay relative to control
551 8 3 7 4.2 c1ccc(CN(Cc2ccc3c(CN4CCCNCCNCCCNCC4)cccc3c2)Cc2ccccn2)nc1
CHEMBL1242211 cxcr4_human Human Yes 8.8 IC50 = 1.6 nM Bind
Inhibition of Mab 12G5 binding to CXCR4 D262A mutant expressed in HEK293 cellsInhibition of Mab 12G5 binding to CXCR4 D262A mutant expressed in HEK293 cells
479 17 1 6 4.7 CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
CHEMBL2062277 cxcr4_human Human Yes 8.8 IC50 = 1.6 nM Bind
Inhibition of Mab 12G5 binding to CXCR4 D262A mutant expressed in HEK293 cellsInhibition of Mab 12G5 binding to CXCR4 D262A mutant expressed in HEK293 cells
479 17 1 6 4.7 CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
CHEMBL1242211 cxcr4_human Human Yes 8.8 IC50 = 1.6 nM Bind
Inhibition of Mab 12G5 binding to CXCR4 E288A/L290A mutant expressed in HEK293 cellsInhibition of Mab 12G5 binding to CXCR4 E288A/L290A mutant expressed in HEK293 cells
479 17 1 6 4.7 CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
CHEMBL2062277 cxcr4_human Human Yes 8.8 IC50 = 1.6 nM Bind
Inhibition of Mab 12G5 binding to CXCR4 E288A/L290A mutant expressed in HEK293 cellsInhibition of Mab 12G5 binding to CXCR4 E288A/L290A mutant expressed in HEK293 cells
479 17 1 6 4.7 CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
CHEMBL4777386 cxcr4_human Human No 8.7 IC50 = 1.8 nM Funct
Antagonist activity at CXCR4 in human CD4-positive T cells assessed as inhibition of CXCL12-induced cytosolic calcium flux preincubated for 20 mins followed by CXCL12 addition by calcium 4 dye based FLIPR TETRA analysisAntagonist activity at CXCR4 in human CD4-positive T cells assessed as inhibition of CXCL12-induced cytosolic calcium flux preincubated for 20 mins followed by CXCL12 addition by calcium 4 dye based FLIPR TETRA analysis
391 4 0 7 2.4 Cc1nc(CN2CCC[C@H]2c2ncccc2C)c(C#N)c(N2CCN(C)CC2)n1
CHEMBL237830 cxcr4_human Human Yes 8.7 IC50 = 1.8 nM Funct
Antagonist activity at human CXCR4 expressed in human U87 cells expressing CD4 assessed as inhibition of CXCL12-induced cAMP production pretreated for 15 mins before forskolin challenge by TR-FRET analysisAntagonist activity at human CXCR4 expressed in human U87 cells expressing CD4 assessed as inhibition of CXCL12-induced cAMP production pretreated for 15 mins before forskolin challenge by TR-FRET analysis
290 6 2 4 3.7 c1ccc(NCc2ccc(CNc3ccccn3)cc2)nc1
CHEMBL4096305 cxcr4_human Human No 8.0 IC50 = 10 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of CXCL12-mediated calcium flux incubated for 25 mins followed by CXCL12 stimulation measured for 90 secsAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of CXCL12-mediated calcium flux incubated for 25 mins followed by CXCL12 stimulation measured for 90 secs
362 6 2 4 3.0 NC/C=C\CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
CHEMBL1644073 cxcr4_human Human No 8.0 IC50 = 10 nM Funct
Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signalingAntagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signaling
426 7 3 5 4.0 NCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)c(CN)c1
CHEMBL4776865 cxcr4_human Human No 8.0 IC50 = 10 nM Bind
Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysisAntagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
380 5 0 6 2.8 CCN1CCN(c2cc(CN(C)[C@H]3CCCc4cccnc43)nc(C)n2)CC1
CHEMBL3966991 cxcr4_human Human No 8.0 IC50 = 10 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
413 7 1 5 4.7 Cn1c2ccccc2c2ccnc(CN(CCCCN)C3CCCc4cccnc43)c21
CHEMBL1802282 cxcr4_rat Rat No 8.0 IC50 = 10 nM Bind
Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
430 6 2 8 3.9 Clc1nc(Cl)nc(NCc2ccc(CNc3nc(Cl)nc(Cl)n3)cc2)n1
CHEMBL1802283 cxcr4_rat Rat No 8.0 IC50 = 10 nM Bind
Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
290 6 2 4 3.7 c1ccc(NCc2ccc(CNc3ncccn3)cc2)cc1
CHEMBL1802322 cxcr4_rat Rat No 8.0 IC50 = 10 nM Bind
Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
325 6 2 5 3.7 Clc1ccc(NCc2ccc(CNc3ncccn3)cc2)nc1
CHEMBL235310 cxcr4_rat Rat No 8.0 IC50 = 10 nM Bind
Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
344 6 2 2 6.1 Cc1c(C)c(CNc2ccccc2)c(C)c(C)c1CNc1ccccc1
CHEMBL237439 cxcr4_rat Rat Yes 8.0 IC50 = 10 nM Bind
Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
316 6 2 2 5.5 Cc1ccc(NCc2ccc(CNc3ccc(C)cc3)cc2)cc1
CHEMBL237440 cxcr4_rat Rat Yes 8.0 IC50 = 10 nM Bind
Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
344 8 2 2 6.0 CCc1ccc(NCc2ccc(CNc3ccc(CC)cc3)cc2)cc1
CHEMBL237829 cxcr4_rat Rat Yes 8.0 IC50 = 10 nM Bind
Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
348 8 2 4 4.9 COc1ccccc1NCc1ccc(CNc2ccccc2OC)cc1
CHEMBL3909689 cxcr4_rat Rat No 8.0 IC50 = 10 nM Bind
Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
352 8 2 8 2.5 COc1ccnc(NCc2ccc(CNc3nccc(OC)n3)cc2)n1
CHEMBL3932667 cxcr4_rat Rat No 8.0 IC50 = 10 nM Bind
Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
290 6 2 4 3.7 c1cncc(NCc2ccc(CNc3cccnc3)cc2)c1
CHEMBL3958019 cxcr4_rat Rat No 8.0 IC50 = 10 nM Bind
Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
291 6 1 4 3.7 c1ccc(OCc2ccc(CNc3ncccn3)cc2)cc1
CHEMBL4531581 cxcr4_human Human No 8.0 IC50 = 10 nM Bind
Competitive inhibition of TAMRAAc-TZ14011 binding to CXCR4 (unknown origin) expressed in CHO cells in presence of ZnCl2 by NanoBRET assay relative to controlCompetitive inhibition of TAMRAAc-TZ14011 binding to CXCR4 (unknown origin) expressed in CHO cells in presence of ZnCl2 by NanoBRET assay relative to control
551 8 3 7 4.2 c1ccc(CN(Cc2ccc3cc(CN4CCCNCCNCCCNCC4)ccc3c2)Cc2ccccn2)nc1
CHEMBL460491 cxcr4_human Human Yes 8.0 IC50 = 10 nM Bind
Displacement of CXCL12-red from human NLuc-tagged CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by NanoBRET assayDisplacement of CXCL12-red from human NLuc-tagged CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by NanoBRET assay
406 4 1 5 5.4 CC1(C)N=c2n(C1)c(cs2)CS/C(=N\C1CCCCC1)/NC1CCCCC1
CHEMBL460491 cxcr4_human Human Yes 8.0 IC50 = 10 nM Bind
Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysisDisplacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
406 4 1 5 5.4 CC1(C)N=c2n(C1)c(cs2)CS/C(=N\C1CCCCC1)/NC1CCCCC1
CHEMBL192183 cxcr4_human Human Yes 8.0 IC50 = 10 nM Bind
Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cellsInhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](N=C(N)N)CN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2372983 cxcr4_human Human No 8.0 IC50 = 10.2 nM Funct
Inhibitory concentration determined on an HIV infection model mediated by CXCR4Inhibitory concentration determined on an HIV infection model mediated by CXCR4
None None None NCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O
CHEMBL1682996 cxcr4_human Human No 8.0 IC50 = 10.9 nM Bind
Displacement of [125I]SDF-1alpha from CXCR4 in human CEM-CCRF cells by liquid scintillation countingDisplacement of [125I]SDF-1alpha from CXCR4 in human CEM-CCRF cells by liquid scintillation counting
325 7 2 5 2.7 NCCCCN(Cc1ncccc1N)[C@H]1CCCc2cccnc21
CHEMBL3892436 cxcr4_human Human No 7.0 IC50 = 100 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
399 7 2 4 4.7 NCCCCN(Cc1cc2c(cn1)[nH]c1ccccc12)[C@H]1CCCc2cccnc21
CHEMBL18442 cxcr4_rat Rat Yes 7.0 IC50 = 100 nM Bind
Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
502 4 6 8 0.4 C1CNCCN(CCCNCCNC1)Cc1ccc(cc1)CN1CCNCCCNCCNCCC1
CHEMBL1802284 cxcr4_rat Rat No 7.0 IC50 = 100 nM Bind
Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
308 6 2 4 3.8 Fc1ccccc1NCc1ccc(CNc2ncccn2)cc1
CHEMBL3911200 cxcr4_rat Rat No 7.0 IC50 = 100 nM Bind
Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
292 6 1 5 3.1 c1ccc(OCc2ccc(CNc3ncccn3)cc2)nc1
CHEMBL3932956 cxcr4_rat Rat No 7.0 IC50 = 100 nM Bind
Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
332 7 3 3 4.6 O=C(O)c1cccc(NCc2ccc(CNc3ccccc3)cc2)c1
CHEMBL3979002 cxcr4_rat Rat No 7.0 IC50 = 100 nM Bind
Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
366 6 2 8 1.8 Fc1nc(F)nc(NCc2ccc(CNc3nc(F)nc(F)n3)cc2)n1
CHEMBL3986703 cxcr4_rat Rat No 7.0 IC50 = 100 nM Bind
Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
229 5 1 4 2.2 COCc1ccc(CNc2ncccn2)cc1
CHEMBL2029611 cxcr4_human Human No 7.0 IC50 = 100 nM Bind
Displacement of [125I]SDF-1alpha from CXCR4 expressed in HEK293 cell membrane after 1 hrDisplacement of [125I]SDF-1alpha from CXCR4 expressed in HEK293 cell membrane after 1 hr
740 12 11 7 1.4 C/C1=C(/C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@@H]1Cc1ccc(O)cc1
CHEMBL4165124 cxcr4_human Human No 6.0 IC50 = 1000 nM Funct
Antagonist activity at CXCR4 in human U87-MG cells assessed as inhibition of CXCL12-induced cell proliferation after 1 hr by MTT assayAntagonist activity at CXCR4 in human U87-MG cells assessed as inhibition of CXCL12-induced cell proliferation after 1 hr by MTT assay
326 5 1 6 2.8 CSc1nnc(-c2ccc(CNC(=O)c3ccccc3)nc2)o1
CHEMBL4452433 cxcr4_human Human No 6.0 IC50 = 1000 nM Funct
Antagonist activity at human DEF3-fused CXCR4 receptor expressed in HEK293T cells co-expressing DAN1-HA-Galphaq/i5 assessed as inhibition of CXCL12-induced IP3 accumulation after 90 mins in presence of [3H]-myo-inositol by scintillation counting analysisAntagonist activity at human DEF3-fused CXCR4 receptor expressed in HEK293T cells co-expressing DAN1-HA-Galphaq/i5 assessed as inhibition of CXCL12-induced IP3 accumulation after 90 mins in presence of [3H]-myo-inositol by scintillation counting analysis
342 6 1 2 4.7 Cc1cccc(CNCC2CCN(Cc3ccccc3Cl)CC2)c1
CHEMBL3897880 cxcr4_rat Rat Yes 6.0 IC50 = 1000 nM Bind
Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
290 6 0 2 4.8 c1ccc(OCc2ccc(COc3ccccc3)cc2)cc1
CHEMBL3965823 cxcr4_rat Rat Yes 6.0 IC50 = 1000 nM Bind
Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
322 6 0 2 6.3 c1ccc(SCc2ccc(CSc3ccccc3)cc2)cc1
CHEMBL3974314 cxcr4_rat Rat Yes 6.0 IC50 = 1000 nM Bind
Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
243 5 2 3 2.8 COc1cccc(NCc2ccc(CO)cc2)c1
CHEMBL4452433 cxcr4_human Human No 6.0 IC50 = 1000 nM Bind
Displacement of CXCL12-red from human NLuc-tagged CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by NanoBRET assayDisplacement of CXCL12-red from human NLuc-tagged CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by NanoBRET assay
342 6 1 2 4.7 Cc1cccc(CNCC2CCN(Cc3ccccc3Cl)CC2)c1
CHEMBL1949675 cxcr4_human Human No 6.0 IC50 = 1000 nM Bind
Displacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma countingDisplacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma counting
744 12 8 8 0.1 CC(=O)NCCC[C@@H]1C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C
CHEMBL4529593 cxcr4_human Human No 6.0 IC50 = 1000 nM Bind
Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysisDisplacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
342 6 1 2 4.7 Cc1ccc(CNCC2CCN(Cc3ccccc3Cl)CC2)cc1
CHEMBL4561387 cxcr4_human Human No 6.0 IC50 = 1000 nM Bind
Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysisDisplacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
318 6 2 3 3.1 Clc1ccccc1CN1CCC(CNCc2c[nH]cn2)CC1
CHEMBL436083 cxcr4_human Human Yes 6.0 IC50 = 1000 nM Bind
Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cellsInhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
793 15 11 10 0.2 N=C(N)NCCCN[C@H]1CSSC[C@H](C(=O)NCCc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
CHEMBL408062 cxcr4_human Human Yes 6.0 IC50 = 1000 nM Bind
Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cellsInhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
None None None N=C(N)NCCCN[C@H]1CSSC[C@H](C(N)=O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
CHEMBL3608763 cxcr4_human Human Yes 5.0 IC50 = 10000 nM Funct
Antagonist activity against CXCR4 (unknown origin) by Ca2+ flux GPCR signaling assayAntagonist activity against CXCR4 (unknown origin) by Ca2+ flux GPCR signaling assay
332 5 1 3 3.8 c1ccc(Cc2cn[nH]c2C2CCN(Cc3ccncc3)CC2)cc1
CHEMBL4460308 cxcr4_human Human No 5.0 IC50 = 10000 nM Bind
Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysisDisplacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
342 6 1 2 4.7 Cc1cccc(CNCC2CCN(Cc3ccc(Cl)cc3)CC2)c1
CHEMBL4463684 cxcr4_human Human Yes 5.0 IC50 = 10000 nM Bind
Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysisDisplacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
294 6 1 2 3.7 c1ccc(CNCC2CCN(Cc3ccccc3)CC2)cc1
CHEMBL4469048 cxcr4_human Human Yes 5.0 IC50 = 10000 nM Bind
Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysisDisplacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
238 3 1 2 2.5 NCC1CCN(Cc2ccccc2Cl)CC1
CHEMBL516480 cxcr4_human Human No 5.0 IC50 = 10000 nM Bind
Displacement of [125I]CXCL12 from CXCR4 in human CEM cellsDisplacement of [125I]CXCL12 from CXCR4 in human CEM cells
388 5 1 5 4.0 c1ccc(CN/C(=N/C2CCCCC2)SCC2CSC3=NCCN32)cc1
CHEMBL4101089 cxcr4_human Human No 5.0 IC50 = 10000 nM Bind
Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting methodDisplacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
887 14 10 8 1.9 CN1C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=O)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12
CHEMBL191651 cxcr4_human Human No 5.0 IC50 = 10000 nM Bind
Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells; range = 1-10 uMInhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells; range = 1-10 uM
663 11 10 7 -1.5 N=C(N)NCCC(=O)N[C@H]1C/C=C\CC[C@H](C(N)=O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
CHEMBL191949 cxcr4_human Human No 5.0 IC50 = 10000 nM Bind
Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells; range = 1-10 uMInhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells; range = 1-10 uM
677 11 10 7 -1.1 N=C(N)NCCC(=O)N[C@H]1CC/C=C\CC[C@H](C(N)=O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
CHEMBL191998 cxcr4_human Human No 5.0 IC50 = 10000 nM Bind
Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells; range = 1-10 uMInhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells; range = 1-10 uM
769 14 11 8 -0.3 N=C(N)NCCC(=O)N[C@H]1C/C=C\C[C@H](C(=O)NCCc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
CHEMBL364014 cxcr4_human Human No 5.0 IC50 = 10000 nM Bind
Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells; range = 1-10 uMInhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells; range = 1-10 uM
649 11 11 7 -1.7 N=C(N)NCCC[C@@H]1NC(=O)[C@@H](NC(=O)CCNC(=N)N)C/C=C\C[C@H](C(N)=O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL440638 cxcr4_human Human No 5.0 IC50 = 10000 nM Bind
Inhibitory activity based on the inhibition of [Ca2+] mobilization induced by human SDF-1alpha stimulation through CXCR4Inhibitory activity based on the inhibition of [Ca2+] mobilization induced by human SDF-1alpha stimulation through CXCR4
1992 47 30 26 -6.5 C[C@H]1/C=C\[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
CHEMBL4746043 cxcr4_human Human No 7.0 IC50 = 101 nM Bind
Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysisAntagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
436 5 0 7 3.0 Cc1nc(CN(C)[C@H]2CCCc3cccnc32)cc(N2CCC(N3CCOCC3)CC2)n1
CHEMBL3924080 cxcr4_human Human No 7.0 IC50 = 102 nM Bind
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysisDisplacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysis
None None None CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
CHEMBL4213783 cxcr4_human Human No 6.0 IC50 = 1020 nM Bind
Displacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysisDisplacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysis
340 7 0 6 2.2 CN(C)CCN(C)N(Cc1ccncn1)C1CCCc2cccnc21
CHEMBL3908514 cxcr4_human Human No 6.0 IC50 = 1046 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
399 6 1 5 4.4 CN(Cc1nccc2c3ccccc3n(CCCN)c12)[C@H]1CCCc2cccnc21
CHEMBL4796167 cxcr4_human Human No 7.0 IC50 = 105 nM Bind
Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysisAntagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
395 6 1 7 2.6 CCNc1nc(CN(C)C2CCCc3cccnc32)cc(N2CCN(C)CC2)n1
CHEMBL4215245 cxcr4_human Human No 6.0 IC50 = 1050 nM Bind
Displacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysisDisplacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysis
378 6 0 6 2.7 c1cnc2c(c1)CCCC2N(Cc1ccncn1)N1CCN(CC2CC2)CC1
CHEMBL18442 cxcr4_rat Rat Yes 7.0 IC50 = 108 nM Bind
Displacement of [125I]CXCL12 from CXCR4 in rat IR983F cellsDisplacement of [125I]CXCL12 from CXCR4 in rat IR983F cells
502 4 6 8 0.4 C1CNCCN(CCCNCCNC1)Cc1ccc(cc1)CN1CCNCCCNCCNCCC1
CHEMBL3896065 cxcr4_human Human No 7.0 IC50 = 109 nM Bind
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysisDisplacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysis
3125 83 50 44 -10.8 CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
CHEMBL506505 cxcr4_human Human No 7.0 IC50 = 109 nM Bind
Displacement of [125I]CXCL12 from CXCR4 in human CEM cellsDisplacement of [125I]CXCL12 from CXCR4 in human CEM cells
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](c2ccc3ccccc3c2)NC1=O
CHEMBL452864 cxcr4_human Human No 8.0 IC50 = 11 nM Funct
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilizationActivity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization
378 4 1 5 4.6 C1CCC(CC1)N/C(=N/C1CCCCC1)/SCc1csc2=NCCn12
CHEMBL4163573 cxcr4_human Human No 8.0 IC50 = 11 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assayAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
378 7 2 4 3.5 Cc1cnc2c(c1)CCC[C@@H]2N(CCCCN)C[C@H]1Cc2ccccc2CN1
CHEMBL1088913 cxcr4_human Human Yes 8.0 IC50 = 11 nM Funct
Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium fluxAntagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium flux
349 7 2 4 3.6 NCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
CHEMBL1644074 cxcr4_human Human No 8.0 IC50 = 11 nM Funct
Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signalingAntagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signaling
427 7 3 5 4.0 NCc1cc(CO)ccc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
CHEMBL3986397 cxcr4_human Human No 8.0 IC50 = 11 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
443 9 2 6 4.2 NCCCCN(Cc1nccc2c3ccccc3n(CCO)c12)[C@H]1CCCc2cccnc21
CHEMBL4162534 cxcr4_human Human No 8.0 IC50 = 11 nM Bind
Displacement of [125I]-SDF-1alpha from CXCR4 in human MDA-MB-231 cells after 60 mins by gamma-counting analysisDisplacement of [125I]-SDF-1alpha from CXCR4 in human MDA-MB-231 cells after 60 mins by gamma-counting analysis
407 4 2 5 3.9 O=C(NNc1cnccn1)c1ccccc1-n1ccc2cc(Br)ccc21
CHEMBL2042120 cxcr4_human Human No 8.0 IC50 = 11 nM Bind
Displacement of [125I]-SDF-1alpha from CXCR4 receptor expressed in HEK293 cells after 1 hr by scintillation countingDisplacement of [125I]-SDF-1alpha from CXCR4 receptor expressed in HEK293 cells after 1 hr by scintillation counting
728 12 13 8 -0.6 N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=N
CHEMBL460491 cxcr4_rat Rat Yes 8.0 IC50 = 11 nM Bind
Displacement of [125I]CXCL12 from CXCR4 in rat IR983F cellsDisplacement of [125I]CXCL12 from CXCR4 in rat IR983F cells
406 4 1 5 5.4 CC1(C)N=c2n(C1)c(cs2)CS/C(=N\C1CCCCC1)/NC1CCCCC1
CHEMBL3947305 cxcr4_human Human No 8.0 IC50 = 11 nM Bind
Inhibition Assay: This assay measures the change in impedance that occurs when cells are stimulated with SDF-1a. Changes in shape and cytoskeleton result in a change of impedance that is dependent on the activation of the CXCR4 receptor. This assay is contracted to MDS Pharma Services and performed as described in http://discovery.mdsps.com/Catalog/Services/Screening/CellKey/AssayDetails.aspx?id=7 (Assay 930070). Briefly, human HeLa cells expressing endogenous CXCR4 are grown in vitro and receptor activation in live cells is measured using cellular dielectric spectroscopy (CDS).Inhibition Assay: This assay measures the change in impedance that occurs when cells are stimulated with SDF-1a. Changes in shape and cytoskeleton result in a change of impedance that is dependent on the activation of the CXCR4 receptor. This assay is contracted to MDS Pharma Services and performed as described in http://discovery.mdsps.com/Catalog/Services/Screening/CellKey/AssayDetails.aspx?id=7 (Assay 930070). Briefly, human HeLa cells expressing endogenous CXCR4 are grown in vitro and receptor activation in live cells is measured using cellular dielectric spectroscopy (CDS).
539 9 1 7 4.0 CN1CCN(C(=O)Cn2c3ccccc3c3ccnc(CN(CCCCN)C4CCCc5cccnc54)c32)CC1
CHEMBL4218006 cxcr4_human Human No 8.0 IC50 = 11 nM Bind
Inhibition of SDF-1 binding to CXCR4 (unknown origin)Inhibition of SDF-1 binding to CXCR4 (unknown origin)
543 9 2 6 4.8 Cc1ccsc1CN1CCC2(CC1)CCN(Cc1ccc(C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)cc1)C2
CHEMBL373636 cxcr4_human Human No 8.0 IC50 = 11 nM Bind
Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cellsInhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
None None None C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL375990 cxcr4_human Human No 8.0 IC50 = 11 nM Bind
Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cellsInhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
None None None C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL4568383 cxcr4_human Human No 7.0 IC50 = 110 nM Bind
Binding affinity to CXCR4 (unknown origin) expressed in CHO cells measured after 40 mins by 12G5 antibody competition assayBinding affinity to CXCR4 (unknown origin) expressed in CHO cells measured after 40 mins by 12G5 antibody competition assay
2536 93 31 37 -7.8 CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)NCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCNC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CC(C)C)C(N)=O
CHEMBL3937507 cxcr4_human Human No 7.0 IC50 = 110 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
539 10 3 7 4.1 NCCCCN(Cc1nccc2c3ccccc3n(CC(=O)NC3CCNCC3)c12)[C@H]1CCCc2cccnc21
CHEMBL2347628 cxcr4_human Human No 7.0 IC50 = 110 nM Bind
Inhibition of T-140 binding to CXCR4 (unknown origin) expressed in dog Cf2Th cells incubated for 30 mins prior to T-140 addition measured after 30 mins by fluorescence assayInhibition of T-140 binding to CXCR4 (unknown origin) expressed in dog Cf2Th cells incubated for 30 mins prior to T-140 addition measured after 30 mins by fluorescence assay
649 12 8 3 8.2 N=C(NCCCCN(CCCNC(=N)Nc1cccc2ccccc12)C(=N)Nc1cccc2ccccc12)Nc1cccc2ccccc12
CHEMBL2347631 cxcr4_human Human No 7.0 IC50 = 110 nM Bind
Inhibition of T-140 binding to CXCR4 (unknown origin) expressed in dog Cf2Th cells incubated for 30 mins prior to T-140 addition measured after 30 mins by fluorescence assayInhibition of T-140 binding to CXCR4 (unknown origin) expressed in dog Cf2Th cells incubated for 30 mins prior to T-140 addition measured after 30 mins by fluorescence assay
538 15 8 4 5.3 N=C(NCCCNCCCCNCCCNC(=N)Nc1ccc2ccccc2c1)Nc1ccc2ccccc2c1
CHEMBL2170443 cxcr4_human Human No 6.0 IC50 = 1100 nM Funct
Antagonist activity at human recombinant CXCR4 expressed in CHO cells assessed as inhibition of SDF1a-induced electrical impedance by dielectric spectroscopic analysisAntagonist activity at human recombinant CXCR4 expressed in CHO cells assessed as inhibition of SDF1a-induced electrical impedance by dielectric spectroscopic analysis
414 12 2 4 4.4 C[C@H]1CCCCN1CCCNCc1ccc(CNCCCN2CCCC[C@@H]2C)cc1
CHEMBL2219950 cxcr4_human Human No 6.0 IC50 = 1100 nM Funct
Antagonist activity at human recombinant CXCR4 expressed in CHO cells assessed as inhibition of SDF1a-induced electrical impedance by dielectric spectroscopic analysisAntagonist activity at human recombinant CXCR4 expressed in CHO cells assessed as inhibition of SDF1a-induced electrical impedance by dielectric spectroscopic analysis
414 12 2 4 4.4 C[C@H]1CCCCN1CCCNCc1ccc(CNCCCN2CCCC[C@@H]2C)cc1
CHEMBL4526799 cxcr4_human Human No 6.0 IC50 = 1100 nM Bind
Competitive binding affinity to CXCR4 receptor (unknown origin) expressed in CHO cells incubated for 40 mins by 12G5 antibody based fluorescence analysisCompetitive binding affinity to CXCR4 receptor (unknown origin) expressed in CHO cells incubated for 40 mins by 12G5 antibody based fluorescence analysis
1165 35 18 16 -5.1 CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(N)=O
CHEMBL1682988 cxcr4_human Human No 7.0 IC50 = 111 nM Funct
Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signalingAntagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signaling
352 8 1 4 3.8 CC(c1ccccn1)N(CCCCN)Cc1ncccc1C(F)(F)F
CHEMBL3923006 cxcr4_human Human No 7.0 IC50 = 112 nM Bind
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysisDisplacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysis
3137 86 45 43 -6.4 CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
CHEMBL3091687 cxcr4_human Human Yes 7.0 IC50 = 112 nM Bind
Displacement of [125I]-SDF-1 from CXCR4 (unknown origin)Displacement of [125I]-SDF-1 from CXCR4 (unknown origin)
364 7 2 4 3.2 NCCCCN([C@H]1CCCc2c1nccc2)C[C@@H]1NCc2c(C1)cccc2
CHEMBL3910841 cxcr4_human Human No 7.0 IC50 = 113 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
512 9 2 7 3.8 O=C(O)Cn1c2ccccc2c2ccnc(CN(CCCN3CCNCC3)[C@H]3CCCc4cccnc43)c21
CHEMBL4078260 cxcr4_human Human No 6.9 IC50 = 115 nM Funct
Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assayAntagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
412 6 2 4 4.1 NCc1ccc(CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)cc1
CHEMBL4798282 cxcr4_human Human No 4.9 IC50 = 11500 nM Bind
Antagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assayAntagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
404 5 2 5 5.2 CCOC(=O)c1c(NC(=S)Nc2ccc(OC)cc2)sc2c1C(C)CCC2
CHEMBL4170857 cxcr4_human Human No 5.9 IC50 = 1154 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assayAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assay
419 7 2 5 2.8 c1ccc2c(c1)CN[C@H](CN(CCCN1CCNCC1)[C@H]1CCCc3cccnc31)C2
CHEMBL4777007 cxcr4_human Human No 4.9 IC50 = 11700 nM Bind
Antagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assayAntagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
390 4 3 5 4.9 CCOC(=O)c1c(NC(=S)Nc2ccc(O)cc2)sc2c1C(C)CCC2
CHEMBL4793810 cxcr4_human Human No 4.9 IC50 = 11700 nM Bind
Antagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assayAntagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
392 4 2 4 5.3 CCOC(=O)c1c(NC(=S)Nc2ccc(F)cc2)sc2c1C(C)CCC2
CHEMBL4115277 cxcr4_human Human No 5.9 IC50 = 1180 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
399 7 2 4 4.7 NCCCCN(Cc1cc2c(cn1)[nH]c1ccccc12)[C@@H]1CCCc2cccnc21
CHEMBL1092324 cxcr4_human Human No 6.9 IC50 = 119 nM Funct
Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium fluxAntagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium flux
397 6 2 4 4.5 NCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1
CHEMBL4786878 cxcr4_human Human No 4.9 IC50 = 11900 nM Bind
Antagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assayAntagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
402 3 2 4 6.0 CC1CCCc2sc(NC(=S)Nc3ccccc3)c(C(=O)OC(C)(C)C)c21
CHEMBL4172234 cxcr4_human Human No 5.9 IC50 = 1199 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assayAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assay
421 7 1 6 3.9 c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCNCC1)Cc1nc2ccccc2s1
CHEMBL1644088 cxcr4_human Human No 7.9 IC50 = 12 nM Funct
Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signalingAntagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signaling
387 6 2 5 4.1 NCc1ccoc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
CHEMBL4742656 cxcr4_human Human No 7.9 IC50 = 12 nM Bind
Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysisAntagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
384 4 0 6 2.6 Cc1nc(CN(C)C2CCCc3cccnc32)c(F)c(N2CCN(C)CC2)n1
CHEMBL4778921 cxcr4_human Human No 7.9 IC50 = 12 nM Bind
Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysisAntagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
366 4 0 6 2.4 Cc1nc(CN(C)C2CCCc3cccnc32)cc(N2CCN(C)CC2)n1
CHEMBL3929073 cxcr4_human Human No 7.9 IC50 = 12 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
526 9 1 7 4.1 NCCCCN(Cc1nccc2c3ccccc3n(CC(=O)N3CCOCC3)c12)[C@H]1CCCc2cccnc21
CHEMBL1949736 cxcr4_human Human No 7.9 IC50 = 12 nM Bind
Displacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma countingDisplacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma counting
1485 27 18 16 -0.4 CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCNC(=O)CCC(=O)NCCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C
CHEMBL3892446 cxcr4_human Human No 7.9 IC50 = 12 nM Bind
Inhibition Assay: This assay measures the change in impedance that occurs when cells are stimulated with SDF-1a. Changes in shape and cytoskeleton result in a change of impedance that is dependent on the activation of the CXCR4 receptor. This assay is contracted to MDS Pharma Services and performed as described in http://discovery.mdsps.com/Catalog/Services/Screening/CellKey/AssayDetails.aspx?id=7 (Assay 930070). Briefly, human HeLa cells expressing endogenous CXCR4 are grown in vitro and receptor activation in live cells is measured using cellular dielectric spectroscopy (CDS).Inhibition Assay: This assay measures the change in impedance that occurs when cells are stimulated with SDF-1a. Changes in shape and cytoskeleton result in a change of impedance that is dependent on the activation of the CXCR4 receptor. This assay is contracted to MDS Pharma Services and performed as described in http://discovery.mdsps.com/Catalog/Services/Screening/CellKey/AssayDetails.aspx?id=7 (Assay 930070). Briefly, human HeLa cells expressing endogenous CXCR4 are grown in vitro and receptor activation in live cells is measured using cellular dielectric spectroscopy (CDS).
540 9 2 7 4.2 NCCCCN(Cc1nccc2c3ccccc3n(CC(=O)N3CCC(O)CC3)c12)C1CCCc2cccnc21
CHEMBL3920438 cxcr4_human Human No 7.9 IC50 = 12 nM Bind
Inhibition Assay: This assay measures the change in impedance that occurs when cells are stimulated with SDF-1a. Changes in shape and cytoskeleton result in a change of impedance that is dependent on the activation of the CXCR4 receptor. This assay is contracted to MDS Pharma Services and performed as described in http://discovery.mdsps.com/Catalog/Services/Screening/CellKey/AssayDetails.aspx?id=7 (Assay 930070). Briefly, human HeLa cells expressing endogenous CXCR4 are grown in vitro and receptor activation in live cells is measured using cellular dielectric spectroscopy (CDS).Inhibition Assay: This assay measures the change in impedance that occurs when cells are stimulated with SDF-1a. Changes in shape and cytoskeleton result in a change of impedance that is dependent on the activation of the CXCR4 receptor. This assay is contracted to MDS Pharma Services and performed as described in http://discovery.mdsps.com/Catalog/Services/Screening/CellKey/AssayDetails.aspx?id=7 (Assay 930070). Briefly, human HeLa cells expressing endogenous CXCR4 are grown in vitro and receptor activation in live cells is measured using cellular dielectric spectroscopy (CDS).
539 10 3 7 4.1 NCCCCN(Cc1nccc2c3ccccc3n(CC(=O)NC3CCNCC3)c12)C1CCCc2cccnc21
CHEMBL3929341 cxcr4_human Human No 7.9 IC50 = 12 nM Bind
Inhibition Assay: This assay measures the change in impedance that occurs when cells are stimulated with SDF-1a. Changes in shape and cytoskeleton result in a change of impedance that is dependent on the activation of the CXCR4 receptor. This assay is contracted to MDS Pharma Services and performed as described in http://discovery.mdsps.com/Catalog/Services/Screening/CellKey/AssayDetails.aspx?id=7 (Assay 930070). Briefly, human HeLa cells expressing endogenous CXCR4 are grown in vitro and receptor activation in live cells is measured using cellular dielectric spectroscopy (CDS).Inhibition Assay: This assay measures the change in impedance that occurs when cells are stimulated with SDF-1a. Changes in shape and cytoskeleton result in a change of impedance that is dependent on the activation of the CXCR4 receptor. This assay is contracted to MDS Pharma Services and performed as described in http://discovery.mdsps.com/Catalog/Services/Screening/CellKey/AssayDetails.aspx?id=7 (Assay 930070). Briefly, human HeLa cells expressing endogenous CXCR4 are grown in vitro and receptor activation in live cells is measured using cellular dielectric spectroscopy (CDS).
498 9 2 7 3.8 OCCn1c2ccccc2c2ccnc(CN(CCCN3CCNCC3)C3CCCc4cccnc43)c21
CHEMBL18442 cxcr4_human Human Yes 7.9 IC50 = 12.4 nM Funct
Antagonist activity at CXCR4Antagonist activity at CXCR4
502 4 6 8 0.4 C1CNCCN(CCCNCCNC1)Cc1ccc(cc1)CN1CCNCCCNCCNCCC1
CHEMBL477121 cxcr4_human Human Yes 7.9 IC50 = 12.4 nM Funct
Antagonist activity at CXCR4Antagonist activity at CXCR4
410 6 4 6 1.7 c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1
CHEMBL2372993 cxcr4_human Human No 7.9 IC50 = 12.4 nM Funct
Inhibitory concentration determined on an HIV infection model mediated by CXCR4Inhibitory concentration determined on an HIV infection model mediated by CXCR4
None None None NCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O
CHEMBL3091683 cxcr4_human Human No 6.9 IC50 = 120 nM Bind
Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene assayAntagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene assay
455 10 2 5 4.4 c1ccc(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)nc1
CHEMBL4168547 cxcr4_human Human No 6.9 IC50 = 120 nM Funct
Antagonist activity at CXCR4 in human U87-MG cells assessed as inhibition of CXCL12-induced cell proliferation after 1 hr by MTT assayAntagonist activity at CXCR4 in human U87-MG cells assessed as inhibition of CXCL12-induced cell proliferation after 1 hr by MTT assay
386 6 2 8 3.1 CSc1nnc(-c2ccc(CNC(=O)Nc3ccc([N+](=O)[O-])cc3)nc2)o1
CHEMBL3908253 cxcr4_human Human No 6.9 IC50 = 120 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
490 9 1 6 5.6 NCCCCN(Cc1nccc2c3ccccc3n(Cc3ccncc3)c12)[C@H]1CCCc2cccnc21
CHEMBL3091687 cxcr4_human Human Yes 6.9 IC50 = 120 nM Bind
Displacement of [125I]SDF-1alpha from CXCR4 in human Chem-1 cells after 90 minsDisplacement of [125I]SDF-1alpha from CXCR4 in human Chem-1 cells after 90 mins
364 7 2 4 3.2 NCCCCN([C@H]1CCCc2c1nccc2)C[C@@H]1NCc2c(C1)cccc2
CHEMBL1093137 cxcr4_human Human No 6.9 IC50 = 120 nM Bind
Inhibition of anti-CXCR4 12G5 monoclonal antibody to CXCR4 in human SUP-T1 cells pretreated for 30 mins by flow cytometryInhibition of anti-CXCR4 12G5 monoclonal antibody to CXCR4 in human SUP-T1 cells pretreated for 30 mins by flow cytometry
488 9 2 5 5.7 c1ccc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)[C@H]3CCCc4cccnc43)cc2)nc1
CHEMBL3627789 cxcr4_human Human No 5.9 IC50 = 1200 nM Funct
Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium fluxAntagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium flux
317 7 3 5 1.1 NCCCCN(C[C@@H]1CNCCN1)[C@H]1CCCc2cccnc21
CHEMBL450815 cxcr4_human Human No 5.9 IC50 = 1200 nM Bind
Displacement of [125I]SDF1 from human CXCR4 expressed in CHO cellsDisplacement of [125I]SDF1 from human CXCR4 expressed in CHO cells
572 13 9 5 2.8 CC(C)C[C@H](NC(=N)N)C(=O)Nc1ccc2c(c1)cc(C(=O)NCCc1c[nH]c3ccccc13)n2CCCNC(=N)N
CHEMBL3608763 cxcr4_human Human Yes 5.9 IC50 = 1200 nM Bind
Inhibition of CXCR4 in human Jurkat cells assessed as reduction in HIV-Nef-M1-induced mitochondrial membrane depolarization at 0.01 to 100 uM by JC1 dye based fluorescence depolarization assayInhibition of CXCR4 in human Jurkat cells assessed as reduction in HIV-Nef-M1-induced mitochondrial membrane depolarization at 0.01 to 100 uM by JC1 dye based fluorescence depolarization assay
332 5 1 3 3.8 c1ccc(Cc2cn[nH]c2C2CCN(Cc3ccncc3)CC2)cc1
CHEMBL2180076 cxcr4_human Human Yes 5.9 IC50 = 1200 nM Bind
Inhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assayInhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assay
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL436283 cxcr4_human Human Yes 5.9 IC50 = 1200 nM Bind
Inhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assayInhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assay
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL4782034 cxcr4_human Human No 4.9 IC50 = 12000 nM Bind
Antagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assayAntagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
392 4 2 4 5.3 CCOC(=O)c1c(NC(=S)Nc2ccccc2F)sc2c1C(C)CCC2
CHEMBL3902352 cxcr4_human Human No 6.9 IC50 = 123 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
554 9 1 7 4.8 C[C@H]1CN(C(=O)Cn2c3ccccc3c3ccnc(CN(CCCCN)[C@H]4CCCc5cccnc54)c32)C[C@@H](C)O1
CHEMBL3916038 cxcr4_human Human No 5.9 IC50 = 1230 nM Bind
Inhibition of PE-conjugated-12G5 anti-CXCR4 antibody binding to CXCR4 in human CEM-CCRF cells preincubated for 30 mins followed by antibody addition by FACS Canto II cytofluorometric analysisInhibition of PE-conjugated-12G5 anti-CXCR4 antibody binding to CXCR4 in human CEM-CCRF cells preincubated for 30 mins followed by antibody addition by FACS Canto II cytofluorometric analysis
None None None CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
CHEMBL3908632 cxcr4_human Human No 6.9 IC50 = 124 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
580 9 1 7 5.1 O=C(Cn1c2ccccc2c2ccnc(CN(CCCC3CCNCC3)[C@H]3CCCc4cccnc43)c21)N1CCOCC1
CHEMBL4165032 cxcr4_human Human No 6.9 IC50 = 125 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assayAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assay
433 7 1 5 3.1 CN1CCN(CCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
CHEMBL4079246 cxcr4_human Human No 5.9 IC50 = 1250 nM Bind
Inhibition of anti-CXCR4 PE antibody clone 12G5 binding to CXCR4 in human CCRF-CEM cells preincubated for 30 mins followed by anti-CXCR4 PE antibody clone 12G5 addition measured after 30 mins by flow cytometric methodInhibition of anti-CXCR4 PE antibody clone 12G5 binding to CXCR4 in human CCRF-CEM cells preincubated for 30 mins followed by anti-CXCR4 PE antibody clone 12G5 addition measured after 30 mins by flow cytometric method
985 18 15 13 -1.6 CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CSSC(C)(C)[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
CHEMBL4596188 cxcr4_human Human No 5.9 IC50 = 1258.9 nM Funct
Antagonist activity at human DEF3-fused CXCR4 receptor expressed in HEK293T cells co-expressing DAN1-HA-Galphaq/i5 assessed as inhibition of CXCL12-induced IP3 accumulation after 90 mins in presence of [3H]-myo-inositol by scintillation counting analysisAntagonist activity at human DEF3-fused CXCR4 receptor expressed in HEK293T cells co-expressing DAN1-HA-Galphaq/i5 assessed as inhibition of CXCL12-induced IP3 accumulation after 90 mins in presence of [3H]-myo-inositol by scintillation counting analysis
404 7 1 2 6.0 Clc1ccccc1CN1CCC(CC1)CNCc1cccc(c1)c1ccccc1
CHEMBL4463569 cxcr4_human Human No 5.9 IC50 = 1258.9 nM Bind
Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysisDisplacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
358 7 1 3 4.4 COc1ccc(CNCC2CCN(Cc3ccccc3Cl)CC2)cc1
CHEMBL1644076 cxcr4_human Human No 6.9 IC50 = 126 nM Funct
Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signalingAntagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signaling
441 7 3 5 4.2 NCc1cc(C(=O)O)ccc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
CHEMBL3920438 cxcr4_human Human No 6.9 IC50 = 126 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
539 10 3 7 4.1 NCCCCN(Cc1nccc2c3ccccc3n(CC(=O)NC3CCNCC3)c12)C1CCCc2cccnc21
CHEMBL2180076 cxcr4_human Human Yes 6.9 IC50 = 126 nM Bind
Displacement of [125I]-SDF-1alpha from CXCR4 receptor expressed in HEK293 cells after 1 hr by scintillation countingDisplacement of [125I]-SDF-1alpha from CXCR4 receptor expressed in HEK293 cells after 1 hr by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL436283 cxcr4_human Human Yes 6.9 IC50 = 126 nM Bind
Displacement of [125I]-SDF-1alpha from CXCR4 receptor expressed in HEK293 cells after 1 hr by scintillation countingDisplacement of [125I]-SDF-1alpha from CXCR4 receptor expressed in HEK293 cells after 1 hr by scintillation counting
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL3927015 cxcr4_human Human No 5.9 IC50 = 1260 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
566 7 1 7 4.8 N[C@H]1CC[C@@H](CN(Cc2nccc3c4ccccc4n(CC(=O)N4CCOCC4)c23)[C@H]2CCCc3cccnc32)CC1
CHEMBL4161409 cxcr4_human Human No 6.9 IC50 = 127 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assayAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
356 8 2 4 2.8 Cc1cc(F)cnc1CN(CCCCN)C[C@H]1Cc2ccccc2CN1
CHEMBL3983197 cxcr4_human Human No 6.9 IC50 = 127 nM Bind
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysisDisplacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysis
None None None CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
CHEMBL4790233 cxcr4_human Human No 4.9 IC50 = 12700 nM Bind
Antagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assayAntagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
458 5 2 5 6.1 CCOC(=O)c1c(NC(=S)Nc2ccc(OC(F)(F)F)cc2)sc2c1C(C)CCC2
CHEMBL219096 cxcr4_human Human No 6.9 IC50 = 128 nM Bind
Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cellsInhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
None None None CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CNC(=O)[C@H]1Cc1ccc(O)cc1
CHEMBL1682862 cxcr4_human Human No 6.9 IC50 = 129 nM Funct
Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signalingAntagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signaling
326 7 2 5 2.8 NCCCCN(Cc1ncccc1O)C1CCCc2cccnc21
CHEMBL4086147 cxcr4_human Human No 6.9 IC50 = 129 nM Funct
Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assayAntagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
362 6 2 4 3.0 NC/C=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
CHEMBL4759222 cxcr4_human Human No 5.9 IC50 = 1294 nM Bind
Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysisAntagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
432 5 0 8 2.5 CN1CCN(c2cc(CN(C)C3CCCc4cccnc43)nc(-c3cnn(C)c3)n2)CC1
CHEMBL461359 cxcr4_human Human No 7.9 IC50 = 13 nM Funct
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilizationActivity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization
430 4 1 5 5.1 C1=C(CS/C(=N\C2CCCCC2)NC2C3CC4CC(C3)CC2C4)N2CCN=C2S1
CHEMBL1088913 cxcr4_human Human Yes 7.9 IC50 = 13 nM Funct
Antagonist activity at CXCR4 (unknown origin)Antagonist activity at CXCR4 (unknown origin)
349 7 2 4 3.6 NCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
CHEMBL4163770 cxcr4_human Human No 7.9 IC50 = 13 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of CXCL12-mediated calcium flux incubated for 25 mins followed by CXCL12 stimulation measured for 90 secsAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of CXCL12-mediated calcium flux incubated for 25 mins followed by CXCL12 stimulation measured for 90 secs
376 6 2 4 3.1 NCC1CC1CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
CHEMBL4787045 cxcr4_human Human No 7.9 IC50 = 13 nM Funct
Antagonist activity at CXCR4 in human CD4-positive T cells assessed as inhibition of CXCL12-induced cytosolic calcium flux preincubated for 20 mins followed by CXCL12 addition by calcium 4 dye based FLIPR TETRA analysisAntagonist activity at CXCR4 in human CD4-positive T cells assessed as inhibition of CXCL12-induced cytosolic calcium flux preincubated for 20 mins followed by CXCL12 addition by calcium 4 dye based FLIPR TETRA analysis
394 5 0 6 3.4 Cc1nc(CN2CCC[C@H]2c2ncccc2C)cc(N2CCC(N(C)C)CC2)n1
CHEMBL1644095 cxcr4_human Human No 7.9 IC50 = 13 nM Funct
Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signalingAntagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signaling
389 5 2 5 4.6 NCc1cscc1N(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
CHEMBL3903887 cxcr4_human Human No 7.9 IC50 = 13 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
511 10 1 6 6.0 NCCCCN(Cc1nccc2c3ccccc3n(CCC3CCOCC3)c12)[C@H]1CCCc2cccnc21
CHEMBL518924 cxcr4_human Human Yes 7.9 IC50 = 13 nM Bind
Displacement of [125I]SDF-1-alpha from CXCR4 in human CEM-CCRF cells by liquid scintillation countingDisplacement of [125I]SDF-1-alpha from CXCR4 in human CEM-CCRF cells by liquid scintillation counting
349 7 2 4 3.6 NCCCCN([C@H]1CCCc2c1nccc2)Cc1nc2c([nH]1)cccc2
CHEMBL2367715 cxcr4_human Human Yes 7.9 IC50 = 13 nM Bind
Displacement of [125I]SDF-1alpha from CXCR4 in human MT4 cells after 2 hrs by scintillation counting analysisDisplacement of [125I]SDF-1alpha from CXCR4 in human MT4 cells after 2 hrs by scintillation counting analysis
551 13 6 5 3.8 C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CNCc2ccccn2)cc1)c1cccc2ccccc12
CHEMBL4163874 cxcr4_human Human No 7.9 IC50 = 13.8 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assayAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
419 5 1 5 3.2 CCN1CCN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)CC1
CHEMBL4086147 cxcr4_human Human No 6.9 IC50 = 130 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of CXCL12-mediated calcium flux incubated for 25 mins followed by CXCL12 stimulation measured for 90 secsAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of CXCL12-mediated calcium flux incubated for 25 mins followed by CXCL12 stimulation measured for 90 secs
362 6 2 4 3.0 NC/C=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
CHEMBL3627790 cxcr4_human Human No 6.9 IC50 = 130 nM Funct
Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium fluxAntagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium flux
393 8 2 5 3.0 NCCCCN(CC1CN(c2ccccc2)CCN1)[C@H]1CCCc2cccnc21
CHEMBL4783171 cxcr4_human Human No 6.9 IC50 = 130 nM Bind
Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysisAntagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
408 5 0 7 2.2 Cc1nc(CN(C)[C@H]2CCCc3cccnc32)cc(N2CCN(C3COC3)CC2)n1
CHEMBL373440 cxcr4_human Human No 6.9 IC50 = 130 nM Bind
Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cellsInhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
None None None C[C@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CNC1=O
CHEMBL4215380 cxcr4_human Human No 5.9 IC50 = 1300 nM Bind
Displacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysisDisplacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysis
352 4 0 6 2.1 CN1CCN(c2cc(CN(C)[C@@H]3CCCc4cccnc43)ncn2)CC1
CHEMBL3980379 cxcr4_human Human No 6.9 IC50 = 131 nM Bind
Inhibition of PE-conjugated-12G5 anti-CXCR4 antibody binding to CXCR4 in human CEM-CCRF cells preincubated for 30 mins followed by antibody addition by FACS Canto II cytofluorometric analysisInhibition of PE-conjugated-12G5 anti-CXCR4 antibody binding to CXCR4 in human CEM-CCRF cells preincubated for 30 mins followed by antibody addition by FACS Canto II cytofluorometric analysis
None None None CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
CHEMBL4083122 cxcr4_human Human No 6.9 IC50 = 134 nM Funct
Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assayAntagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
503 9 2 5 5.4 c1ccc2c(c1)CN[C@@H](CN(Cc1ccc(CNCc3ccncc3)cc1)[C@H]1CCCc3cccnc31)C2
CHEMBL4114592 cxcr4_human Human No 5.9 IC50 = 1340 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
399 7 2 4 4.7 NCCCCN(Cc1nccc2c1[nH]c1ccccc12)[C@@H]1CCCc2cccnc21
CHEMBL3910841 cxcr4_human Human No 6.9 IC50 = 135 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
512 9 2 7 3.8 O=C(O)Cn1c2ccccc2c2ccnc(CN(CCCN3CCNCC3)[C@H]3CCCc4cccnc43)c21
CHEMBL3091677 cxcr4_human Human No 5.9 IC50 = 1360 nM Bind
Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene assayAntagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene assay
364 7 2 4 3.2 NCCCCN(C[C@@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
CHEMBL1093302 cxcr4_human Human No 5.9 IC50 = 1369 nM Funct
Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium fluxAntagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium flux
321 5 2 4 2.8 NCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
CHEMBL3912645 cxcr4_human Human No 6.9 IC50 = 137 nM Bind
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysisDisplacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysis
3080 81 50 42 -10.0 CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC(CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
CHEMBL3963508 cxcr4_human Human No 6.9 IC50 = 137 nM Bind
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysisDisplacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysis
None None None CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C1(NC(=O)[C@@H](N)CCCCN)Cc2ccccc2C1)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
CHEMBL3978984 cxcr4_human Human No 6.9 IC50 = 138 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
655 11 1 8 5.0 O=C1CN(CCCN(Cc2nccc3c4ccccc4n(CCCN4C(=O)c5ccccc5C4=O)c23)[C@H]2CCCc3cccnc32)CCN1
CHEMBL3923061 cxcr4_human Human No 5.9 IC50 = 1398 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
617 12 1 8 5.3 O=C(Cn1c2ccccc2c2ccnc(CN(CCCCNCc3cccnc3)[C@H]3CCCc4cccnc43)c21)N1CCOCC1
CHEMBL4756203 cxcr4_human Human No 7.9 IC50 = 14 nM Bind
Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysisAntagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
380 4 0 6 2.8 Cc1nc(CN(C)[C@H]2CCCc3cccnc32)cc(N2CCN(C)C[C@@H]2C)n1
CHEMBL4779872 cxcr4_human Human No 7.9 IC50 = 14 nM Bind
Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysisAntagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
380 4 0 6 2.8 Cc1nc(CN(C)[C@H]2CCCc3cccnc32)cc(N2CCN(C)[C@@H](C)C2)n1
CHEMBL3891093 cxcr4_human Human No 7.9 IC50 = 14 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
508 9 1 6 5.2 c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCNCC1)Cc1nccc2c3ccccc3n(CC3CC3)c12
CHEMBL4542285 cxcr4_human Human No 7.9 IC50 = 14 nM Bind
Competitive binding affinity to CXCR4 in human SupT1 cells incubated for 40 mins by 12G5 antibody based fluorescence analysisCompetitive binding affinity to CXCR4 in human SupT1 cells incubated for 40 mins by 12G5 antibody based fluorescence analysis
2876 99 49 42 -16.5 CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)NCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O)[C@@H](C)O
CHEMBL1949886 cxcr4_human Human No 7.9 IC50 = 14 nM Bind
Displacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma countingDisplacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma counting
1613 32 20 18 -1.8 CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCNC(=O)CNC(=O)CCCC(=O)NCC(=O)NCCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C
CHEMBL4170542 cxcr4_human Human No 7.9 IC50 = 14.1 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assayAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
433 4 1 5 3.6 C[C@H]1CN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)C[C@@H](C)N1C
CHEMBL1242211 cxcr4_human Human Yes 7.9 IC50 = 14.1 nM Bind
Inhibition of Mab 12G5 binding to CXCR4 H281A mutant expressed in HEK293 cellsInhibition of Mab 12G5 binding to CXCR4 H281A mutant expressed in HEK293 cells
479 17 1 6 4.7 CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
CHEMBL2062277 cxcr4_human Human Yes 7.9 IC50 = 14.1 nM Bind
Inhibition of Mab 12G5 binding to CXCR4 H281A mutant expressed in HEK293 cellsInhibition of Mab 12G5 binding to CXCR4 H281A mutant expressed in HEK293 cells
479 17 1 6 4.7 CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
CHEMBL4169280 cxcr4_human Human No 7.8 IC50 = 14.8 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assayAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
405 5 2 5 2.9 CCN(C[C@H]1Cc2c(cccc2N2CCNCC2)CN1)[C@H]1CCCc2cccnc21
CHEMBL3091694 cxcr4_human Human No 6.9 IC50 = 140 nM Funct
Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assayAntagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay
406 8 1 4 4.3 CC(C)N1Cc2ccccc2C[C@@H]1CN(CCCCN)[C@H]1CCCc2cccnc21
CHEMBL1088867 cxcr4_human Human No 5.9 IC50 = 1402 nM Funct
Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium fluxAntagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium flux
397 6 2 4 4.5 NCc1cccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)c1
CHEMBL3909728 cxcr4_human Human No 6.9 IC50 = 142 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
385 5 1 5 4.1 CN(Cc1nccc2c3ccccc3n(CCN)c12)[C@H]1CCCc2cccnc21
CHEMBL3938805 cxcr4_human Human No 6.9 IC50 = 142 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
399 7 2 4 4.7 NCCCCN(Cc1nccc2c1[nH]c1ccccc12)C1CCCc2cccnc21
CHEMBL4088588 cxcr4_human Human No 6.8 IC50 = 143 nM Funct
Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assayAntagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
530 8 2 4 6.3 FC1(F)CCC(NCc2ccc(CN(C[C@H]3Cc4ccccc4CN3)[C@H]3CCCc4cccnc43)cc2)CC1
CHEMBL18442 cxcr4_human Human Yes 6.8 IC50 = 143.7 nM Bind
Inhibition of Mab 12G5 binding to CXCR4 D181A mutant expressed in HEK293 cellsInhibition of Mab 12G5 binding to CXCR4 D181A mutant expressed in HEK293 cells
502 4 6 8 0.4 C1CNCCN(CCCNCCNC1)Cc1ccc(cc1)CN1CCNCCCNCCNCCC1
CHEMBL4584349 cxcr4_human Human No 6.8 IC50 = 144 nM Bind
Binding affinity to CXCR4 (unknown origin) expressed in CHO cells measured after 40 mins by 12G5 antibody competition assayBinding affinity to CXCR4 (unknown origin) expressed in CHO cells measured after 40 mins by 12G5 antibody competition assay
2360 81 31 33 -7.9 CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)NCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCNC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CC(C)C)C(N)=O
CHEMBL3931671 cxcr4_human Human No 5.8 IC50 = 1440 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
413 7 2 4 4.3 NC(=O)CCCN(Cc1nccc2c1[nH]c1ccccc12)[C@H]1CCCc2cccnc21
CHEMBL506505 cxcr4_rat Rat No 5.8 IC50 = 1440 nM Bind
Displacement of [125I]CXCL12 from CXCR4 in rat IR983F cellsDisplacement of [125I]CXCL12 from CXCR4 in rat IR983F cells
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](c2ccc3ccccc3c2)NC1=O
CHEMBL4175596 cxcr4_human Human No 6.8 IC50 = 146 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assayAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
403 4 2 5 2.7 CN(C[C@H]1Cc2c(cccc2N2C[C@@H]3C[C@H]2CN3)CN1)[C@H]1CCCc2cccnc21
CHEMBL4791845 cxcr4_human Human No 4.8 IC50 = 14600 nM Bind
Antagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assayAntagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
442 4 2 4 6.2 CCOC(=O)c1c(NC(=S)Nc2ccc(C(F)(F)F)cc2)sc2c1C(C)CCC2
CHEMBL4469971 cxcr4_human Human No 6.8 IC50 = 147 nM Bind
Competitive binding affinity to CXCR4 in human SupT1 cells incubated for 40 mins by 12G5 antibody based fluorescence analysisCompetitive binding affinity to CXCR4 in human SupT1 cells incubated for 40 mins by 12G5 antibody based fluorescence analysis
3333 111 47 45 -10.3 CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCCCCNC(=O)[C@H]1CCCN1C(=O)[C@@H](CC(C)C)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(N)=O
CHEMBL4469971 cxcr4_human Human No 6.8 IC50 = 147 nM Bind
Competitive binding affinity to CXCR4 receptor (unknown origin) expressed in CHO cells incubated for 40 mins by 12G5 antibody based fluorescence analysisCompetitive binding affinity to CXCR4 receptor (unknown origin) expressed in CHO cells incubated for 40 mins by 12G5 antibody based fluorescence analysis
3333 111 47 45 -10.3 CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCCCCNC(=O)[C@H]1CCCN1C(=O)[C@@H](CC(C)C)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(N)=O
CHEMBL4059987 cxcr4_human Human No 6.8 IC50 = 147.1 nM Bind
Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount methodDisplacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method
677 21 7 12 2.1 CCc1cc(NC2CCN(C(=O)CCNCCP(=O)(O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
CHEMBL3091687 cxcr4_human Human Yes 7.8 IC50 = 15 nM Bind
Antagonist activity at CXCR4 (unknown origin) assessed as inhibition of SDF-1-induced beta-arrestin recruitment incubated for 30 mins prior to SDF-1 challenge measured after 90 mins by chemiluminescence assayAntagonist activity at CXCR4 (unknown origin) assessed as inhibition of SDF-1-induced beta-arrestin recruitment incubated for 30 mins prior to SDF-1 challenge measured after 90 mins by chemiluminescence assay
364 7 2 4 3.2 NCCCCN([C@H]1CCCc2c1nccc2)C[C@@H]1NCc2c(C1)cccc2
CHEMBL1644078 cxcr4_human Human No 7.8 IC50 = 15 nM Funct
Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signalingAntagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signaling
440 7 3 5 3.6 NCc1cc(C(N)=O)ccc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
CHEMBL3903672 cxcr4_human Human No 7.8 IC50 = 15 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
525 11 2 7 4.5 NCCCCN(Cc1nccc2c3ccccc3n(CCCN3CCNCC3)c12)[C@H]1CCCc2cccnc21
CHEMBL3958465 cxcr4_human Human No 7.8 IC50 = 15 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
485 10 1 7 4.8 CCOC(=O)Cn1c2ccccc2c2ccnc(CN(CCCCN)[C@H]3CCCc4cccnc43)c21
CHEMBL3897853 cxcr4_human Human No 7.8 IC50 = 15 nM Bind
Inhibition Assay: This assay measures the change in impedance that occurs when cells are stimulated with SDF-1a. Changes in shape and cytoskeleton result in a change of impedance that is dependent on the activation of the CXCR4 receptor. This assay is contracted to MDS Pharma Services and performed as described in http://discovery.mdsps.com/Catalog/Services/Screening/CellKey/AssayDetails.aspx?id=7 (Assay 930070). Briefly, human HeLa cells expressing endogenous CXCR4 are grown in vitro and receptor activation in live cells is measured using cellular dielectric spectroscopy (CDS).Inhibition Assay: This assay measures the change in impedance that occurs when cells are stimulated with SDF-1a. Changes in shape and cytoskeleton result in a change of impedance that is dependent on the activation of the CXCR4 receptor. This assay is contracted to MDS Pharma Services and performed as described in http://discovery.mdsps.com/Catalog/Services/Screening/CellKey/AssayDetails.aspx?id=7 (Assay 930070). Briefly, human HeLa cells expressing endogenous CXCR4 are grown in vitro and receptor activation in live cells is measured using cellular dielectric spectroscopy (CDS).
581 9 1 8 3.6 O=C(Cn1c2ccccc2c2ccnc(CN(CCCN3CCNCC3)C3CCCc4cccnc43)c21)N1CCOCC1
CHEMBL4213081 cxcr4_human Human No 7.8 IC50 = 15 nM Bind
Inhibition of SDF-1 binding to CXCR4 (unknown origin)Inhibition of SDF-1 binding to CXCR4 (unknown origin)
489 9 2 5 3.9 CC(C)CN1CCC2(CCN(Cc3ccc(C(=O)N(Cc4ncc[nH]4)Cc4ncc[nH]4)cc3)CC2)C1
CHEMBL4071612 cxcr4_human Human No 7.8 IC50 = 15.3 nM Funct
Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assayAntagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
455 10 2 5 4.4 c1cncc(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)c1
CHEMBL4075205 cxcr4_human Human No 7.8 IC50 = 15.5 nM Funct
Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assayAntagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
446 8 2 5 3.8 O1CCC(CC1)NC/C=C/CN([C@H]1CCCc2c1nccc2)C[C@@H]1NCc2c(C1)cccc2
CHEMBL4164702 cxcr4_human Human No 6.8 IC50 = 150 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assayAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assay
404 6 2 4 3.9 c1ccc2c(c1)CN[C@@H](CN(CCC1CCNCC1)[C@H]1CCCc3cccnc31)C2
CHEMBL4207399 cxcr4_human Human No 6.8 IC50 = 150 nM Bind
Displacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysisDisplacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysis
352 5 0 6 2.3 CN(C)C1CCN(N(Cc2ccncn2)C2CCCc3cccnc32)C1
CHEMBL4208687 cxcr4_human Human No 6.8 IC50 = 150 nM Bind
Inhibition of SDF-1 binding to CXCR4 (unknown origin)Inhibition of SDF-1 binding to CXCR4 (unknown origin)
351 5 1 5 3.5 c1ccc(CN2CCC(Nc3nccc(N4CCCCCC4)n3)C2)cc1
CHEMBL4761394 cxcr4_human Human No 6.8 IC50 = 151 nM Bind
Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysisAntagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
410 6 0 7 2.9 CC(C)Oc1nc(CN(C)C2CCCc3cccnc32)cc(N2CCN(C)CC2)n1
CHEMBL3932032 cxcr4_human Human No 6.8 IC50 = 151 nM Bind
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysisDisplacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysis
None None None CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
CHEMBL3357471 cxcr4_human Human No 4.8 IC50 = 15100 nM Bind
Inhibition of CXCR4 (unknown origin)Inhibition of CXCR4 (unknown origin)
477 13 6 3 3.1 N=C(N)NCCCC[C@H]1C=C[C@H](CCc2ccc3ccccc3c2)N(CCCCNC(=N)N)C1=O
CHEMBL3091687 cxcr4_human Human Yes 6.8 IC50 = 152 nM Bind
Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 Y116A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and measured after 5 mins by BRET assayAntagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 Y116A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and measured after 5 mins by BRET assay
364 7 2 4 3.2 NCCCCN([C@H]1CCCc2c1nccc2)C[C@@H]1NCc2c(C1)cccc2
CHEMBL3964188 cxcr4_human Human No 6.8 IC50 = 152 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
544 9 1 6 5.8 c1ccc(Cn2c3ccccc3c3ccnc(CN(CCCN4CCNCC4)[C@H]4CCCc5cccnc54)c32)cc1
CHEMBL18442 cxcr4_human Human Yes 4.8 IC50 = 15200 nM Bind
Displacement of [125I]SDF1alpha from CXCR4 in human HL60 cellsDisplacement of [125I]SDF1alpha from CXCR4 in human HL60 cells
502 4 6 8 0.4 C1CNCCN(CCCNCCNC1)Cc1ccc(cc1)CN1CCNCCCNCCNCCC1
CHEMBL4060078 cxcr4_human Human No 5.8 IC50 = 1530 nM Bind
Inhibition of anti-CXCR4 PE antibody clone 12G5 binding to CXCR4 in human CCRF-CEM cells preincubated for 30 mins followed by anti-CXCR4 PE antibody clone 12G5 addition measured after 30 mins by flow cytometric methodInhibition of anti-CXCR4 PE antibody clone 12G5 binding to CXCR4 in human CCRF-CEM cells preincubated for 30 mins followed by anti-CXCR4 PE antibody clone 12G5 addition measured after 30 mins by flow cytometric method
969 18 14 12 -1.3 CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)CSSC1(C)C
CHEMBL462588 cxcr4_human Human No 5.8 IC50 = 1533 nM Bind
Displacement of [125I]CXCL12 from CXCR4 in human CEM cellsDisplacement of [125I]CXCL12 from CXCR4 in human CEM cells
434 4 1 5 5.9 CC(C)(C)C1CCC(N/C(=N/C2CCCCC2)SCC2=CSC3=NCCN23)CC1
CHEMBL4176403 cxcr4_human Human No 6.8 IC50 = 154 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assayAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
435 7 2 6 2.5 COCCN(C[C@H]1Cc2c(cccc2N2CCNCC2)CN1)[C@H]1CCCc2cccnc21
CHEMBL4783241 cxcr4_human Human No 5.8 IC50 = 1546 nM Bind
Inhibition of APC-conjugated anti-human CXCR4 clone 12G5 binding to CXCR4 in human HPBALL cells measured after 3 hrs by FACS analysisInhibition of APC-conjugated anti-human CXCR4 clone 12G5 binding to CXCR4 in human HPBALL cells measured after 3 hrs by FACS analysis
366 4 0 6 2.5 Cc1nc(CN2CCC(C)C2c2ccccn2)cc(N2CCN(C)CC2)n1
CHEMBL4439040 cxcr4_human Human No 5.8 IC50 = 1560 nM Bind
Binding affinity to CXCR4 (unknown origin) expressed in CHO cells measured after 40 mins by 12G5 antibody competition assayBinding affinity to CXCR4 (unknown origin) expressed in CHO cells measured after 40 mins by 12G5 antibody competition assay
2223 82 28 33 -7.6 CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)NCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CC(C)C)C(N)=O
CHEMBL375993 cxcr4_human Human No 6.8 IC50 = 157 nM Bind
Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cellsInhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
None None None CN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CNC(=O)[C@H]1Cc1ccc(O)cc1
CHEMBL4084652 cxcr4_human Human No 6.8 IC50 = 158 nM Funct
Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assayAntagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
460 10 2 4 5.4 c1ccc2c(c1)CN[C@@H](CN(CCCCNCC1CCCCC1)[C@H]1CCCc3cccnc31)C2
CHEMBL4071355 cxcr4_human Human No 6.8 IC50 = 158 nM Bind
Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount methodDisplacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method
598 18 5 11 2.9 Cc1cc(NC2CCN(C(=O)CCCC(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
CHEMBL4452433 cxcr4_human Human No 6.8 IC50 = 158.5 nM Bind
Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysisDisplacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
342 6 1 2 4.7 Cc1cccc(CNCC2CCN(Cc3ccccc3Cl)CC2)c1
CHEMBL4174290 cxcr4_human Human No 7.8 IC50 = 16 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assayAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assay
404 6 2 4 3.9 c1ccc2c(c1)CN[C@@H](CN(CC[C@H]1CCCNC1)[C@H]1CCCc3cccnc31)C2
CHEMBL1094864 cxcr4_human Human No 7.8 IC50 = 16 nM Bind
Binding affinity to human CXCR4 expressed in HEK293 cellsBinding affinity to human CXCR4 expressed in HEK293 cells
417 7 1 5 3.3 CN(C)CC(=O)NCc1c(CN(C)[C@H]2CCCc3cccnc32)ncc2ccccc12
CHEMBL3903672 cxcr4_human Human No 7.8 IC50 = 16 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
525 11 2 7 4.5 NCCCCN(Cc1nccc2c3ccccc3n(CCCN3CCNCC3)c12)[C@H]1CCCc2cccnc21
CHEMBL4542285 cxcr4_human Human No 7.8 IC50 = 16 nM Bind
Competitive binding affinity to CXCR4 receptor (unknown origin) expressed in CHO cells incubated for 40 mins by 12G5 antibody based fluorescence analysisCompetitive binding affinity to CXCR4 receptor (unknown origin) expressed in CHO cells incubated for 40 mins by 12G5 antibody based fluorescence analysis
2876 99 49 42 -16.5 CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)NCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O)[C@@H](C)O
CHEMBL2042232 cxcr4_human Human No 7.8 IC50 = 16 nM Bind
Displacement of [125I]-SDF-1alpha from CXCR4 receptor expressed in HEK293 cells after 1 hr by scintillation countingDisplacement of [125I]-SDF-1alpha from CXCR4 receptor expressed in HEK293 cells after 1 hr by scintillation counting
728 12 13 8 -0.6 N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=N
CHEMBL2371850 cxcr4_human Human Yes 7.8 IC50 = 16 nM Bind
Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cellsInhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
None None None NCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
CHEMBL4176701 cxcr4_human Human No 7.8 IC50 = 16.1 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assayAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
405 4 2 5 2.8 Cc1cnc2c(c1)CCC[C@@H]2N(C)C[C@H]1Cc2c(cccc2N2CCNCC2)CN1
CHEMBL2012652 cxcr4_human Human No 7.8 IC50 = 16.5 nM Bind
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma countingDisplacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting
None None None CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C1)C(=O)O
CHEMBL1682997 cxcr4_human Human No 7.8 IC50 = 16.6 nM Bind
Displacement of [125I]SDF-1alpha from CXCR4 in human CEM-CCRF cells by liquid scintillation countingDisplacement of [125I]SDF-1alpha from CXCR4 in human CEM-CCRF cells by liquid scintillation counting
323 8 2 4 3.3 C[C@@H](c1ccccn1)N(CCCCN)Cc1nc2ccccc2[nH]1
CHEMBL4171755 cxcr4_human Human No 7.8 IC50 = 16.9 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assayAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
433 5 1 5 3.6 CC(C)N1CCN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)CC1
CHEMBL1089845 cxcr4_human Human No 6.8 IC50 = 160 nM Funct
Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium fluxAntagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium flux
347 6 2 4 3.4 NC/C=C/CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
CHEMBL1644083 cxcr4_human Human No 6.8 IC50 = 160 nM Funct
Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signalingAntagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signaling
398 6 2 5 3.9 NCc1ccncc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
CHEMBL191942 cxcr4_human Human Yes 5.8 IC50 = 1600 nM Bind
Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cellsInhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL4163611 cxcr4_human Human No 6.8 IC50 = 161 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assayAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assay
404 6 2 4 3.9 c1ccc2c(c1)CN[C@@H](CN(CC[C@@H]1CCCNC1)[C@H]1CCCc3cccnc31)C2
CHEMBL1682861 cxcr4_human Human No 5.8 IC50 = 1621 nM Funct
Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signalingAntagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signaling
354 9 1 5 3.2 COCc1cccc(CN(CCCCN)C2CCCc3cccnc32)n1
CHEMBL4165906 cxcr4_human Human No 6.8 IC50 = 163 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assayAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
364 9 2 4 3.2 NCCCCN(Cc1ncccc1C1CC1)C[C@H]1Cc2ccccc2CN1
CHEMBL3901111 cxcr4_human Human No 5.8 IC50 = 1640 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
543 8 0 6 6.2 CCN(Cc1nccc2c3ccccc3n(CCCN3C(=O)c4ccccc4C3=O)c12)[C@H]1CCCc2cccnc21
CHEMBL3944213 cxcr4_human Human No 5.8 IC50 = 1666 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
467 8 3 6 4.3 c1cnc2c(c1)CCCC2N(CCCCNC1=NCCN1)Cc1nccc2c1[nH]c1ccccc12
CHEMBL219075 cxcr4_human Human No 6.8 IC50 = 167 nM Bind
Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cellsInhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
None None None C[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
CHEMBL4094400 cxcr4_human Human No 6.8 IC50 = 168 nM Funct
Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assayAntagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
510 9 2 4 6.1 CC(C)(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)CNC1CCC(F)(F)CC1
CHEMBL4101106 cxcr4_human Human No 6.8 IC50 = 168 nM Funct
Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assayAntagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
496 10 2 4 5.7 FC1(F)CCC(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
CHEMBL3901600 cxcr4_human Human No 6.8 IC50 = 168 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
427 9 2 4 5.4 CCNCCCCN(Cc1nccc2c1[nH]c1ccccc12)C1CCCc2cccnc21
CHEMBL4167058 cxcr4_human Human No 7.8 IC50 = 17 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assayAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assay
419 7 2 5 2.8 c1ccc2c(c1)CN[C@@H](CN(CCCN1CCNCC1)[C@H]1CCCc3cccnc31)C2
CHEMBL4172802 cxcr4_human Human No 7.8 IC50 = 17 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assayAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assay
415 7 1 5 3.8 c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCNCC1)Cc1cc2ccccc2cn1
CHEMBL4741628 cxcr4_human Human No 7.8 IC50 = 17 nM Bind
Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysisAntagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
380 5 0 6 2.8 CCN(Cc1cc(N2CCN(C)CC2)nc(C)n1)C1CCCc2cccnc21
CHEMBL4070843 cxcr4_human Human No 7.8 IC50 = 17 nM Funct
Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assayAntagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
510 10 2 6 3.7 O=S1(=O)CCC(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
CHEMBL3972873 cxcr4_human Human No 7.8 IC50 = 17 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
456 9 2 6 3.7 NCCCCN(Cc1nccc2c3ccccc3n(CC(N)=O)c12)[C@H]1CCCc2cccnc21
CHEMBL1949890 cxcr4_human Human No 7.8 IC50 = 17 nM Bind
Displacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma countingDisplacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma counting
2127 47 25 27 -4.5 CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCNC(=O)CNC(=O)CC(CC(=O)NCC(=O)NCCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C)NC(=O)CCCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
CHEMBL4750948 cxcr4_human Human No 7.8 IC50 = 17.2 nM Bind
Displacement of [125I]SDF-1alpha from CXCR4 in human Chem-1 cells measured after 90 minsDisplacement of [125I]SDF-1alpha from CXCR4 in human Chem-1 cells measured after 90 mins
1090 24 7 15 5.0 CC1(C)CN2C(CS/C(=N\[C@H]3CC[C@H](CNC(=O)COCC(=O)NCCCCCCNC(=O)COCC(=O)N[C@@H]4CC[C@@]5(O)[C@H]6Cc7ccc(O)c8c7[C@@]5(CCN6CC5CC5)[C@H]4O8)CC3)NC3CCCCC3)=CSC2=N1
CHEMBL4169875 cxcr4_human Human No 7.8 IC50 = 17.9 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assayAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
468 5 1 6 3.8 CN(C[C@H]1Cc2c(cccc2N2CCN(c3ccccn3)CC2)CN1)[C@H]1CCCc2cccnc21
CHEMBL4211758 cxcr4_human Human No 6.8 IC50 = 170 nM Bind
Displacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysisDisplacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysis
352 4 0 6 2.3 CN1CCCN(N(Cc2ccncn2)C2CCCc3cccnc32)CC1
CHEMBL2012529 cxcr4_human Human No 6.8 IC50 = 170 nM Bind
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma countingDisplacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting
None None None CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)C1)C(=O)O
CHEMBL364011 cxcr4_human Human No 6.8 IC50 = 170 nM Bind
Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cellsInhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
None None None NC(=O)CC[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
CHEMBL387120 cxcr4_human Human No 6.8 IC50 = 170 nM Bind
Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cellsInhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
None None None C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL508684 cxcr4_human Human No 5.8 IC50 = 1700 nM Bind
Displacement of [125I]SDF1 from human CXCR4 expressed in CHO cellsDisplacement of [125I]SDF1 from human CXCR4 expressed in CHO cells
606 13 9 5 3.0 N=C(N)NCCCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(NC(=O)[C@H](Cc3ccccc3)NC(=N)N)ccc21
CHEMBL4093348 cxcr4_human Human No 4.8 IC50 = 17000 nM Bind
Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting methodDisplacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
898 14 9 8 2.6 CN1C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=O)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1cccc2ccccc12
CHEMBL4177338 cxcr4_human Human No 6.8 IC50 = 171 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assayAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
419 4 0 5 3.2 CN1CCN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)N(C)C3)CC1
CHEMBL4175350 cxcr4_human Human No 6.8 IC50 = 171 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assayAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assay
420 7 2 6 2.2 c1cnc2c(c1)CN[C@@H](CN(CCCN1CCNCC1)[C@H]1CCCc3cccnc31)C2
CHEMBL3933112 cxcr4_human Human No 6.8 IC50 = 171 nM Bind
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysisDisplacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysis
None None None CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
CHEMBL4160208 cxcr4_human Human No 5.8 IC50 = 1710 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assayAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
352 8 2 4 3.2 Cc1ccc([C@H](C)N(CCCCN)C[C@H]2Cc3ccccc3CN2)nc1
CHEMBL3941363 cxcr4_human Human No 5.8 IC50 = 1720 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
441 8 2 4 4.9 CC(=O)NCCCCN(Cc1nccc2c1[nH]c1ccccc12)C1CCCc2cccnc21
CHEMBL460299 cxcr4_human Human No 6.8 IC50 = 173 nM Funct
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilizationActivity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization
364 4 1 5 4.2 C1=C(CS/C(=N\C2CCCCC2)NC2CCCC2)N2CCN=C2S1
CHEMBL18442 cxcr4_human Human Yes 6.8 IC50 = 175.3 nM Bind
Inhibition of Mab 12G5 binding to CXCR4 V280A mutant expressed in HEK293 cellsInhibition of Mab 12G5 binding to CXCR4 V280A mutant expressed in HEK293 cells
502 4 6 8 0.4 C1CNCCN(CCCNCCNC1)Cc1ccc(cc1)CN1CCNCCCNCCNCCC1
CHEMBL3934356 cxcr4_human Human No 6.8 IC50 = 176 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
545 9 1 7 5.2 c1ccc(Cn2c3ccccc3c3ccnc(CN(CCCN4CCNCC4)[C@H]4CCCc5cccnc54)c32)nc1
CHEMBL18442 cxcr4_human Human Yes 7.8 IC50 = 18 nM Funct
Antagonist activity at CXCR4 in human CD4+ T cells assessed as inhibition of CXCL12-mediated cytosolic calcium level preincubated with compounds followed by CXCL12 stimulation by calcium 4 dye-based FLIPR assayAntagonist activity at CXCR4 in human CD4+ T cells assessed as inhibition of CXCL12-mediated cytosolic calcium level preincubated with compounds followed by CXCL12 stimulation by calcium 4 dye-based FLIPR assay
502 4 6 8 0.4 C1CNCCN(CCCNCCNC1)Cc1ccc(cc1)CN1CCNCCCNCCNCCC1
CHEMBL1682854 cxcr4_human Human No 7.8 IC50 = 18 nM Funct
Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signalingAntagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signaling
324 7 1 4 3.4 Cc1cccnc1CN(CCCCN)C1CCCc2cccnc21
CHEMBL1682989 cxcr4_human Human No 7.8 IC50 = 18 nM Funct
Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signalingAntagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signaling
340 8 1 4 4.1 CC(c1ccccn1)N(CCCCN)Cc1ncccc1C(C)(C)C
CHEMBL3627799 cxcr4_human Human No 7.8 IC50 = 18 nM Funct
Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium fluxAntagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium flux
451 9 2 6 3.1 NCCCCN(C[C@H]1CN(C(=O)OCc2ccccc2)CCN1)[C@H]1CCCc2cccnc21
CHEMBL4762425 cxcr4_human Human No 7.8 IC50 = 18 nM Bind
Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysisAntagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
392 4 0 6 3.0 Cc1nc(CN(C)[C@H]2CCCc3cccnc32)cc(N2CCN3CCC[C@H]3C2)n1
CHEMBL3893005 cxcr4_human Human No 7.8 IC50 = 18 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
454 7 2 5 4.3 c1cnc2c(c1)CCCC2N(CCCN1CCNCC1)Cc1nccc2c1[nH]c1ccccc12
CHEMBL3972873 cxcr4_human Human No 7.8 IC50 = 18 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
456 9 2 6 3.7 NCCCCN(Cc1nccc2c3ccccc3n(CC(N)=O)c12)[C@H]1CCCc2cccnc21
CHEMBL4521504 cxcr4_human Human No 7.8 IC50 = 18 nM Bind
Competitive binding affinity to CXCR4 receptor (unknown origin) expressed in CHO cells incubated for 40 mins by 12G5 antibody based fluorescence analysisCompetitive binding affinity to CXCR4 receptor (unknown origin) expressed in CHO cells incubated for 40 mins by 12G5 antibody based fluorescence analysis
2855 101 48 40 -13.6 CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)CCCCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(N)=O
CHEMBL4203303 cxcr4_human Human No 7.8 IC50 = 18 nM Bind
Displacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysisDisplacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysis
509 9 1 8 3.8 CN1CCN(c2cc(CN(CCCCNC(=O)OC(C)(C)C)C3CCCc4cccnc43)ncn2)CC1
CHEMBL4214538 cxcr4_human Human No 7.8 IC50 = 18 nM Bind
Displacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysisDisplacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysis
409 8 1 7 2.2 CN1CCN(c2cc(CN(CCCCN)C3CCCc4cccnc43)ncn2)CC1
CHEMBL3912312 cxcr4_human Human No 7.8 IC50 = 18 nM Bind
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysisDisplacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysis
3169 82 52 43 -9.8 CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)c1cc2ccccc2[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
CHEMBL3091686 cxcr4_human Human No 6.8 IC50 = 180 nM Funct
Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assayAntagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay
435 8 2 4 3.5 CN(C)C(=O)NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
CHEMBL4207126 cxcr4_human Human No 6.8 IC50 = 180 nM Bind
Displacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysisDisplacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysis
352 4 0 6 2.1 CN1CCN(c2ccnc(CN(C)C3CCCc4cccnc43)n2)CC1
CHEMBL2347630 cxcr4_human Human No 6.8 IC50 = 180 nM Bind
Inhibition of T-140 binding to CXCR4 (unknown origin) expressed in dog Cf2Th cells incubated for 30 mins prior to T-140 addition measured after 30 mins by fluorescence assayInhibition of T-140 binding to CXCR4 (unknown origin) expressed in dog Cf2Th cells incubated for 30 mins prior to T-140 addition measured after 30 mins by fluorescence assay
538 15 8 4 5.3 N=C(NCCCNCCCCNCCCNC(=N)Nc1cccc2ccccc12)Nc1cccc2ccccc12
CHEMBL2113070 cxcr4_human Human Yes 6.8 IC50 = 180 nM Bind
Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 expressed in CHO cellsInhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 expressed in CHO cells
712 12 11 7 0.8 N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)C/C=C/[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL4064578 cxcr4_human Human No 6.8 IC50 = 180 nM Bind
Inhibition of anti-CXCR4 PE antibody clone 12G5 binding to CXCR4 in human CCRF-CEM cells preincubated for 30 mins followed by anti-CXCR4 PE antibody clone 12G5 addition measured after 30 mins by flow cytometric methodInhibition of anti-CXCR4 PE antibody clone 12G5 binding to CXCR4 in human CCRF-CEM cells preincubated for 30 mins followed by anti-CXCR4 PE antibody clone 12G5 addition measured after 30 mins by flow cytometric method
1014 19 14 14 -1.4 CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CSSC(C)(C)[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
CHEMBL4161850 cxcr4_human Human No 5.8 IC50 = 1800 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of CXCL12-mediated calcium flux incubated for 25 mins followed by CXCL12 stimulation measured for 90 secsAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of CXCL12-mediated calcium flux incubated for 25 mins followed by CXCL12 stimulation measured for 90 secs
390 4 2 4 3.7 N[C@H]1CC[C@@H](N(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
CHEMBL4169450 cxcr4_human Human No 5.8 IC50 = 1800 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of CXCL12-mediated calcium flux incubated for 25 mins followed by CXCL12 stimulation measured for 90 secsAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of CXCL12-mediated calcium flux incubated for 25 mins followed by CXCL12 stimulation measured for 90 secs
394 6 2 4 3.7 C/C(CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)=C(/F)CN
CHEMBL4096721 cxcr4_human Human No 5.8 IC50 = 1800 nM Bind
Inhibition of anti-CXCR4 PE antibody clone 12G5 binding to CXCR4 in human CCRF-CEM cells preincubated for 30 mins followed by anti-CXCR4 PE antibody clone 12G5 addition measured after 30 mins by flow cytometric methodInhibition of anti-CXCR4 PE antibody clone 12G5 binding to CXCR4 in human CCRF-CEM cells preincubated for 30 mins followed by anti-CXCR4 PE antibody clone 12G5 addition measured after 30 mins by flow cytometric method
1019 18 14 12 -0.2 CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CSSC(C)(C)[C@@H](C(=O)O)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
CHEMBL3951883 cxcr4_human Human No 5.7 IC50 = 1810 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
454 5 2 5 3.4 O=C(CN(Cc1nccc2c1[nH]c1ccccc12)[C@H]1CCCc2cccnc21)N1CCNCC1
CHEMBL1682991 cxcr4_human Human No 6.7 IC50 = 183 nM Funct
Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signalingAntagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signaling
298 8 1 4 3.1 Cc1cccc(CN(CCCCN)C(C)c2ccccn2)n1
CHEMBL4059622 cxcr4_human Human No 6.7 IC50 = 183 nM Funct
Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assayAntagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
510 9 2 5 5.2 c1ccc2c(c1)CN[C@@H](CN(Cc1ccc(CNCC3CCOCC3)cc1)[C@H]1CCCc3cccnc31)C2
CHEMBL516630 cxcr4_human Human No 6.7 IC50 = 185 nM Bind
Displacement of [125I]CXCL12 from CXCR4 in human CEM cellsDisplacement of [125I]CXCL12 from CXCR4 in human CEM cells
392 4 1 5 5.0 C1=C(CS/C(=N\C2CCCCC2)NC2CCCCC2)N2CCCN=C2S1
CHEMBL4172443 cxcr4_human Human No 5.7 IC50 = 1855 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assayAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
358 8 2 4 3.0 NCCCCN(Cc1ncccc1Cl)C[C@H]1Cc2ccccc2CN1
CHEMBL518041 cxcr4_human Human No 5.7 IC50 = 1873 nM Bind
Displacement of [125I]CXCL12 from CXCR4 in human CEM cellsDisplacement of [125I]CXCL12 from CXCR4 in human CEM cells
430 4 1 5 5.2 C1=C(CS/C(=N\C2CCCCC2)NC23CC4CC(CC(C4)C2)C3)N2CCN=C2S1
CHEMBL460491 cxcr4_human Human Yes 4.7 IC50 = 18900 nM Bind
Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D97A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and measured after 5 mins by BRET assayAntagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D97A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and measured after 5 mins by BRET assay
406 4 1 5 5.4 CC1(C)N=c2n(C1)c(cs2)CS/C(=N\C1CCCCC1)/NC1CCCCC1
CHEMBL3091687 cxcr4_human Human Yes 7.7 IC50 = 19 nM Funct
Antagonist activity at CXCR4 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of SDF-1alpha/forskolin-induced cAMP productionAntagonist activity at CXCR4 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of SDF-1alpha/forskolin-induced cAMP production
364 7 2 4 3.2 NCCCCN([C@H]1CCCc2c1nccc2)C[C@@H]1NCc2c(C1)cccc2
CHEMBL1682859 cxcr4_human Human No 7.7 IC50 = 19 nM Funct
Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signalingAntagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signaling
338 7 1 4 3.7 Cc1cnc(CN(CCCCN)C2CCCc3cccnc32)c(C)c1
CHEMBL1949735 cxcr4_human Human No 7.7 IC50 = 19 nM Bind
Displacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma countingDisplacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma counting
1500 28 17 16 0.2 CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCNC(=O)CCCC(=O)NCCC[C@@H]1C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C
CHEMBL2180085 cxcr4_human Human Yes 7.7 IC50 = 19 nM Bind
Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cellsInhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2220487 cxcr4_human Human Yes 7.7 IC50 = 19 nM Bind
Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cellsInhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
CHEMBL2372985 cxcr4_human Human No 7.7 IC50 = 19.3 nM Funct
Inhibitory concentration determined on an HIV infection model mediated by CXCR4Inhibitory concentration determined on an HIV infection model mediated by CXCR4
None None None NCCCC[C@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCNC(N)=O)NC1=O
CHEMBL3908835 cxcr4_human Human No 7.7 IC50 = 19.6 nM Bind
Displacement of biotinylated-TN14003 from CXCR4 in human MDA-MB-231 cells assessed as reduction in fluorescence preincubated for 10 mins followed by biotinylated-TN14003 addition measured after 30 mins by streptavidin-rhodamine staining based microscopic analysisDisplacement of biotinylated-TN14003 from CXCR4 in human MDA-MB-231 cells assessed as reduction in fluorescence preincubated for 10 mins followed by biotinylated-TN14003 addition measured after 30 mins by streptavidin-rhodamine staining based microscopic analysis
345 8 2 3 5.4 CCc1ccc(NCc2cccc(CNc3ccc(CC)cc3)n2)cc1
CHEMBL1644080 cxcr4_human Human No 7.7 IC50 = 19.8 nM Bind
Displacement of [125I]SDF-1 from CXCR4 in human CEM-CCRF cells expressing CD4 by liquid scintillation countingDisplacement of [125I]SDF-1 from CXCR4 in human CEM-CCRF cells expressing CD4 by liquid scintillation counting
398 6 2 5 3.9 NCc1ncccc1CN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21
CHEMBL1092302 cxcr4_human Human No 6.7 IC50 = 190 nM Funct
Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium fluxAntagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium flux
363 8 2 4 3.8 CNCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
CHEMBL3627792 cxcr4_human Human No 6.7 IC50 = 190 nM Funct
Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium fluxAntagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium flux
407 9 2 5 3.0 NCCCCN(C[C@@H]1CN(Cc2ccccc2)CCN1)[C@H]1CCCc2cccnc21
CHEMBL4173028 cxcr4_human Human No 6.7 IC50 = 190 nM Funct
Antagonist activity at CXCR4 in human U87-MG cells assessed as inhibition of CXCL12-induced cell proliferation after 1 hr by MTT assayAntagonist activity at CXCR4 in human U87-MG cells assessed as inhibition of CXCL12-induced cell proliferation after 1 hr by MTT assay
387 6 1 9 3.5 CSc1nnc(-c2ccc(COC(=O)Nc3ccc([N+](=O)[O-])cc3)nc2)o1
CHEMBL4176412 cxcr4_human Human No 6.7 IC50 = 190 nM Funct
Antagonist activity at CXCR4 in human U87-MG cells assessed as inhibition of CXCL12-induced cell proliferation after 1 hr by MTT assayAntagonist activity at CXCR4 in human U87-MG cells assessed as inhibition of CXCL12-induced cell proliferation after 1 hr by MTT assay
236 3 1 6 1.6 CSc1nnc(-c2ccc(CN)nc2C)o1
CHEMBL4302859 cxcr4_human Human No 6.7 IC50 = 190 nM Funct
Antagonist activity at CXCR4 in human U87-MG cells assessed as inhibition of CXCL12-induced cell proliferation after 1 hr by MTT assayAntagonist activity at CXCR4 in human U87-MG cells assessed as inhibition of CXCL12-induced cell proliferation after 1 hr by MTT assay
236 3 1 6 1.6 CSc1nnc(-c2ccc(CN)nc2C)o1
CHEMBL2347629 cxcr4_human Human No 6.7 IC50 = 190 nM Bind
Inhibition of T-140 binding to CXCR4 (unknown origin) expressed in dog Cf2Th cells incubated for 30 mins prior to T-140 addition measured after 30 mins by fluorescence assayInhibition of T-140 binding to CXCR4 (unknown origin) expressed in dog Cf2Th cells incubated for 30 mins prior to T-140 addition measured after 30 mins by fluorescence assay
649 12 8 3 8.2 N=C(NCCCCN(CCCNC(=N)Nc1ccc2ccccc2c1)C(=N)Nc1ccc2ccccc2c1)Nc1ccc2ccccc2c1
CHEMBL2112323 cxcr4_human Human Yes 6.7 IC50 = 190 nM Bind
Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 expressed in CHO cellsInhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 expressed in CHO cells
None None None N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
CHEMBL4441528 cxcr4_human Human No 6.7 IC50 = 193 nM Bind
Competitive binding affinity to CXCR4 in human SupT1 cells incubated for 40 mins by 12G5 antibody based fluorescence analysisCompetitive binding affinity to CXCR4 in human SupT1 cells incubated for 40 mins by 12G5 antibody based fluorescence analysis
3641 120 51 47 -9.3 CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CS)C(=O)N[C@H](CS)C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)NCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(N)=O
CHEMBL4441528 cxcr4_human Human No 6.7 IC50 = 193 nM Bind
Competitive binding affinity to CXCR4 receptor (unknown origin) expressed in CHO cells incubated for 40 mins by 12G5 antibody based fluorescence analysisCompetitive binding affinity to CXCR4 receptor (unknown origin) expressed in CHO cells incubated for 40 mins by 12G5 antibody based fluorescence analysis
3641 120 51 47 -9.3 CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CS)C(=O)N[C@H](CS)C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)NCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(N)=O
CHEMBL3967679 cxcr4_human Human No 5.7 IC50 = 1930 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
538 7 1 5 5.6 CC(C)(C)C(=O)N1CCN(CCCN(Cc2nccc3c2[nH]c2ccccc23)C2CCCc3cccnc32)CC1
CHEMBL4172898 cxcr4_human Human No 6.7 IC50 = 195 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assayAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
421 6 3 6 1.9 OCCN(C[C@H]1Cc2c(cccc2N2CCNCC2)CN1)[C@H]1CCCc2cccnc21
CHEMBL3953260 cxcr4_human Human No 5.7 IC50 = 1955 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
468 8 2 5 4.7 c1cnc2c(c1)CCCC2N(CCCCN1CCNCC1)Cc1nccc2c1[nH]c1ccccc12
CHEMBL18442 cxcr4_human Human Yes 6.7 IC50 = 196.6 nM Bind
Inhibition of Mab 12G5 binding to CXCR4 V112A mutant expressed in HEK293 cellsInhibition of Mab 12G5 binding to CXCR4 V112A mutant expressed in HEK293 cells
502 4 6 8 0.4 C1CNCCN(CCCNCCNC1)Cc1ccc(cc1)CN1CCNCCCNCCNCCC1
CHEMBL3091687 cxcr4_human Human Yes 6.7 IC50 = 197 nM Bind
Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D187A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and measured after 5 mins by BRET assayAntagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D187A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and measured after 5 mins by BRET assay
364 7 2 4 3.2 NCCCCN([C@H]1CCCc2c1nccc2)C[C@@H]1NCc2c(C1)cccc2
CHEMBL3958373 cxcr4_human Human No 5.7 IC50 = 1970 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
359 8 2 4 3.9 NCCCCN(Cc1ccccn1)Cc1nccc2c1[nH]c1ccccc12
CHEMBL18442 cxcr4_human Human Yes 6.7 IC50 = 199.5 nM Bind
Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysisDisplacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
502 4 6 8 0.4 C1CNCCN(CCCNCCNC1)Cc1ccc(cc1)CN1CCNCCCNCCNCCC1
CHEMBL4533528 cxcr4_human Human No 6.7 IC50 = 199.5 nM Bind
Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysisDisplacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
362 6 1 2 5.0 Clc1ccccc1CNCC1CCN(Cc2ccccc2Cl)CC1
CHEMBL4514484 cxcr4_human Human No 5.7 IC50 = 1995.3 nM Funct
Antagonist activity at human DEF3-fused CXCR4 receptor expressed in HEK293T cells co-expressing DAN1-HA-Galphaq/i5 assessed as inhibition of CXCL12-induced IP3 accumulation after 90 mins in presence of [3H]-myo-inositol by scintillation counting analysisAntagonist activity at human DEF3-fused CXCR4 receptor expressed in HEK293T cells co-expressing DAN1-HA-Galphaq/i5 assessed as inhibition of CXCL12-induced IP3 accumulation after 90 mins in presence of [3H]-myo-inositol by scintillation counting analysis
328 6 1 2 4.3 Clc1ccccc1CN1CCC(CNCc2ccccc2)CC1
CHEMBL4526858 cxcr4_human Human No 5.7 IC50 = 1995.3 nM Bind
Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysisDisplacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
329 6 1 3 3.7 Clc1ccccc1CN1CCC(CNCc2cccnc2)CC1
CHEMBL3627793 cxcr4_human Human No 8.7 IC50 = 2 nM Funct
Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium fluxAntagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium flux
421 8 2 5 2.6 NCCCCN(C[C@H]1CN(C(=O)c2ccccc2)CCN1)[C@H]1CCCc2cccnc21
CHEMBL3627858 cxcr4_human Human No 8.7 IC50 = 2 nM Funct
Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium fluxAntagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium flux
457 9 2 6 2.2 NCCCCN(C[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1)[C@H]1CCCc2cccnc21
CHEMBL3627862 cxcr4_human Human No 8.7 IC50 = 2 nM Funct
Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium fluxAntagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium flux
491 9 2 6 2.8 NCCCCN(C[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)CCN1)[C@H]1CCCc2cccnc21
CHEMBL1949739 cxcr4_human Human No 8.7 IC50 = 2 nM Bind
Displacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma countingDisplacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma counting
1569 33 18 16 1.9 CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCNC(=O)CCCCCCCCC(=O)NCCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C
CHEMBL1949730 cxcr4_human Human No 8.7 IC50 = 2 nM Bind
Displacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma countingDisplacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma counting
None None None CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCNC(=N)N
CHEMBL518501 cxcr4_human Human No 8.7 IC50 = 2.1 nM Funct
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilizationActivity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization
434 4 1 5 6.1 CC1(C)CN2C(CS/C(=N\C3CCCCCC3)NC3CCCCCC3)=CSC2=N1
CHEMBL1242210 cxcr4_mouse Mouse Yes 8.7 IC50 = 2.1 nM Funct
Antagonist activity at mouse CXCR4 expressed in human U2OS cells assessed as inhibition of SDF1-induced increase in intracellular calcium level by FLIPR assayAntagonist activity at mouse CXCR4 expressed in human U2OS cells assessed as inhibition of SDF1-induced increase in intracellular calcium level by FLIPR assay
420 5 1 7 2.5 CN1CCN(c2cccc3nc(CN(C)[C@H]4CCCc5cccnc54)c(CO)n23)CC1
CHEMBL1242211 cxcr4_human Human Yes 8.7 IC50 = 2.2 nM Bind
Inhibition of Mab 12G5 binding to CXCR4 V112A mutant expressed in HEK293 cellsInhibition of Mab 12G5 binding to CXCR4 V112A mutant expressed in HEK293 cells
479 17 1 6 4.7 CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
CHEMBL2062277 cxcr4_human Human Yes 8.7 IC50 = 2.2 nM Bind
Inhibition of Mab 12G5 binding to CXCR4 V112A mutant expressed in HEK293 cellsInhibition of Mab 12G5 binding to CXCR4 V112A mutant expressed in HEK293 cells
479 17 1 6 4.7 CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
CHEMBL2012526 cxcr4_human Human No 8.7 IC50 = 2.2 nM Bind
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma countingDisplacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting
None None None CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC1=O
CHEMBL4214960 cxcr4_human Human No 8.6 IC50 = 2.3 nM Funct
Antagonist activity at CXCR4 in human CD4+ T cells assessed as inhibition of CXCL12-mediated cytosolic calcium level preincubated with compounds followed by CXCL12 stimulation by calcium 4 dye-based FLIPR assayAntagonist activity at CXCR4 in human CD4+ T cells assessed as inhibition of CXCL12-mediated cytosolic calcium level preincubated with compounds followed by CXCL12 stimulation by calcium 4 dye-based FLIPR assay
352 4 0 6 2.1 CN1CCN(c2cc(CN(C)C3CCCc4cccnc43)ncn2)CC1
CHEMBL4299893 cxcr4_human Human No 8.6 IC50 = 2.3 nM Funct
Antagonist activity at CXCR4 in human CD4+ T cells assessed as inhibition of CXCL12-mediated cytosolic calcium level preincubated with compounds followed by CXCL12 stimulation by calcium 4 dye-based FLIPR assayAntagonist activity at CXCR4 in human CD4+ T cells assessed as inhibition of CXCL12-mediated cytosolic calcium level preincubated with compounds followed by CXCL12 stimulation by calcium 4 dye-based FLIPR assay
352 4 0 6 2.1 CN1CCN(c2cc(CN(C)C3CCCc4cccnc43)ncn2)CC1
CHEMBL1242210 cxcr4_human Human Yes 8.6 IC50 = 2.4 nM Funct
Antagonist activity at human CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1-induced increase in intracellular calcium level treated 15 mins before agonist challenge measured after 1 hr by FLIPR assayAntagonist activity at human CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1-induced increase in intracellular calcium level treated 15 mins before agonist challenge measured after 1 hr by FLIPR assay
420 5 1 7 2.5 CN1CCN(c2cccc3nc(CN(C)[C@H]4CCCc5cccnc54)c(CO)n23)CC1
CHEMBL4783831 cxcr4_human Human No 8.6 IC50 = 2.7 nM Funct
Antagonist activity at CXCR4 in human CD4-positive T cells assessed as inhibition of CXCL12-induced cytosolic calcium flux preincubated for 20 mins followed by CXCL12 addition by calcium 4 dye based FLIPR TETRA analysisAntagonist activity at CXCR4 in human CD4-positive T cells assessed as inhibition of CXCL12-induced cytosolic calcium flux preincubated for 20 mins followed by CXCL12 addition by calcium 4 dye based FLIPR TETRA analysis
352 4 0 6 2.3 Cc1nc(CN2CCC[C@H]2c2ccccn2)cc(N2CCN(C)CC2)n1
CHEMBL4789233 cxcr4_human Human No 8.6 IC50 = 2.7 nM Funct
Antagonist activity at CXCR4 in human CD4-positive T cells assessed as inhibition of CXCL12-induced cytosolic calcium flux preincubated for 20 mins followed by CXCL12 addition by calcium 4 dye based FLIPR TETRA analysisAntagonist activity at CXCR4 in human CD4-positive T cells assessed as inhibition of CXCL12-induced cytosolic calcium flux preincubated for 20 mins followed by CXCL12 addition by calcium 4 dye based FLIPR TETRA analysis
396 7 1 7 2.6 Cc1nc(CN2CCC[C@H]2c2ncccc2C)cc(NCCN2CCOCC2)n1
CHEMBL1242211 cxcr4_human Human Yes 8.6 IC50 = 2.8 nM Bind
Inhibition of Mab 12G5 binding to wild type CXCR4 expressed in HEK293 cellsInhibition of Mab 12G5 binding to wild type CXCR4 expressed in HEK293 cells
479 17 1 6 4.7 CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
CHEMBL2062277 cxcr4_human Human Yes 8.6 IC50 = 2.8 nM Bind
Inhibition of Mab 12G5 binding to wild type CXCR4 expressed in HEK293 cellsInhibition of Mab 12G5 binding to wild type CXCR4 expressed in HEK293 cells
479 17 1 6 4.7 CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
CHEMBL4173977 cxcr4_human Human No 8.5 IC50 = 2.9 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assayAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
431 4 1 5 3.4 CN(C[C@H]1Cc2c(cccc2N2CCN3CCC[C@H]3C2)CN1)[C@H]1CCCc2cccnc21
CHEMBL1682992 cxcr4_human Human No 7.7 IC50 = 20 nM Funct
Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signalingAntagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signaling
312 8 1 4 3.4 Cc1cnc(CN(CCCCN)C(C)c2ccccn2)c(C)c1
CHEMBL3091693 cxcr4_human Human No 7.7 IC50 = 20 nM Bind
Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene assayAntagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene assay
378 7 1 4 3.6 CN1Cc2ccccc2C[C@@H]1CN(CCCCN)[C@H]1CCCc2cccnc21
CHEMBL3091694 cxcr4_human Human No 7.7 IC50 = 20 nM Bind
Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene assayAntagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene assay
406 8 1 4 4.3 CC(C)N1Cc2ccccc2C[C@@H]1CN(CCCCN)[C@H]1CCCc2cccnc21
CHEMBL4065224 cxcr4_mouse Mouse No 7.7 IC50 = 20 nM Bind
Antagonist activity at mouse CXCR4Antagonist activity at mouse CXCR4
476 9 2 5 4.7 CC(C)(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)CNC1CCOCC1
CHEMBL3903597 cxcr4_human Human No 7.7 IC50 = 20 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
457 10 1 6 4.8 COCCn1c2ccccc2c2ccnc(CN(CCCCN)[C@H]3CCCc4cccnc43)c21
CHEMBL3950388 cxcr4_human Human No 7.7 IC50 = 20 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
539 11 2 7 4.0 NCCCCN(Cc1nccc2c3ccccc3n(CCCN3CCNCC3=O)c12)[C@H]1CCCc2cccnc21
CHEMBL4089168 cxcr4_human Human No 7.7 IC50 = 20 nM Bind
Displacement of [125I]-CXCL12 from CXCR4 in human CCRF-CEM cells after 1 hr by gamma counting methodDisplacement of [125I]-CXCL12 from CXCR4 in human CCRF-CEM cells after 1 hr by gamma counting method
1009 18 15 13 -1.4 CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CSSC(C)(C)[C@@H](C(=O)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
CHEMBL4062981 cxcr4_human Human No 7.7 IC50 = 20.1 nM Funct
Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assayAntagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
454 10 2 4 5.0 c1ccc(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)cc1
CHEMBL4163467 cxcr4_human Human No 7.7 IC50 = 20.7 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assayAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
403 4 2 5 2.7 CN(C[C@H]1Cc2c(cccc2N2C[C@H]3C[C@@H]2CN3)CN1)[C@H]1CCCc2cccnc21
CHEMBL4207733 cxcr4_human Human No 6.7 IC50 = 200 nM Funct
Antagonist activity at CXCR4 (unknown origin)Antagonist activity at CXCR4 (unknown origin)
380 4 3 3 4.0 FC(F)(F)c1ccc(NC(=S)NCCc2ccc3c(n2)NCCC3)cc1
CHEMBL4207646 cxcr4_human Human No 6.7 IC50 = 200 nM Bind
Displacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysisDisplacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysis
351 4 0 5 2.7 CN1CCN(c2ccnc(CN(C)C3CCCc4cccnc43)c2)CC1
CHEMBL4213624 cxcr4_human Human Yes 6.7 IC50 = 200 nM Bind
Inhibition of SDF-1 binding to CXCR4 (unknown origin)Inhibition of SDF-1 binding to CXCR4 (unknown origin)
235 4 2 5 1.2 NCCNc1nccc(N2CCCCCC2)n1
CHEMBL4446733 cxcr4_human Human No 5.7 IC50 = 2000 nM Bind
Binding affinity to CXCR4 (unknown origin) expressed in CHO cells measured after 40 mins by 12G5 antibody competition assayBinding affinity to CXCR4 (unknown origin) expressed in CHO cells measured after 40 mins by 12G5 antibody competition assay
1166 35 18 16 -4.5 CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)O
CHEMBL3914182 cxcr4_human Human No 6.7 IC50 = 206 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
468 7 1 5 4.6 CN1CCN(CCCN(Cc2nccc3c2[nH]c2ccccc23)[C@H]2CCCc3cccnc32)CC1
CHEMBL1093149 cxcr4_human Human Yes 6.7 IC50 = 206 nM Bind
Displacement of [125I]SDF-1-alpha from CXCR4 in human CEM-CCRF cells by liquid scintillation countingDisplacement of [125I]SDF-1-alpha from CXCR4 in human CEM-CCRF cells by liquid scintillation counting
349 7 2 4 3.6 NCCCCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21
CHEMBL4172866 cxcr4_human Human No 7.7 IC50 = 21 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assayAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
338 8 2 4 2.6 Cc1cccnc1CN(CCCCN)C[C@H]1Cc2ccccc2CN1
CHEMBL1644075 cxcr4_human Human No 7.7 IC50 = 21 nM Funct
Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signalingAntagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signaling
441 8 2 5 4.6 COCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)c(CN)c1
CHEMBL1644089 cxcr4_human Human No 7.7 IC50 = 21 nM Funct
Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signalingAntagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signaling
387 6 2 5 4.1 NCc1occc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
CHEMBL1644094 cxcr4_human Human No 7.7 IC50 = 21 nM Funct
Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signalingAntagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signaling
398 6 2 5 3.9 NCc1ncccc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
CHEMBL4749835 cxcr4_human Human No 7.7 IC50 = 21 nM Bind
Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysisAntagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
380 4 0 6 2.8 Cc1nc(CN(C)[C@H]2CCCc3cccnc32)cc(N2CCN(C)C[C@H]2C)n1
CHEMBL3935318 cxcr4_human Human No 7.7 IC50 = 21 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
456 10 2 6 4.6 NCCCCN(Cc1nccc2c3ccccc3n(CCCN)c12)[C@H]1CCCc2cccnc21
CHEMBL3961860 cxcr4_human Human No 7.7 IC50 = 21 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
540 10 2 7 4.5 NCCCCN(Cc1nccc2c3ccccc3n(CC(=O)NC3CCOCC3)c12)[C@H]1CCCc2cccnc21
CHEMBL376219 cxcr4_human Human No 7.7 IC50 = 21 nM Bind
Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cellsInhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
None None None CN1C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCNC(=N)N
CHEMBL2012531 cxcr4_human Human No 7.7 IC50 = 21.2 nM Bind
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma countingDisplacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting
None None None CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)C1)C(=O)O
CHEMBL4161589 cxcr4_human Human No 7.7 IC50 = 21.4 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assayAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
379 5 2 5 2.3 Cc1cnc(CN(C)C[C@H]2Cc3c(cccc3N3CCNCC3)CN2)c(C)c1
CHEMBL2012530 cxcr4_human Human No 7.7 IC50 = 21.7 nM Bind
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma countingDisplacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting
None None None CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)C1)C(=O)O
CHEMBL4160401 cxcr4_human Human No 6.7 IC50 = 210 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of CXCL12-mediated calcium flux incubated for 25 mins followed by CXCL12 stimulation measured for 90 secsAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of CXCL12-mediated calcium flux incubated for 25 mins followed by CXCL12 stimulation measured for 90 secs
405 7 3 4 2.7 NC(=O)NC/C=C\CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
CHEMBL3091685 cxcr4_human Human No 6.7 IC50 = 210 nM Bind
Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene assayAntagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene assay
407 8 3 4 2.9 NC(=O)NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
CHEMBL4216789 cxcr4_human Human No 6.7 IC50 = 210 nM Bind
Displacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysisDisplacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysis
366 5 0 6 2.7 CC(C)N1CCN(N(Cc2ccncn2)C2CCCc3cccnc32)CC1
CHEMBL4065967 cxcr4_human Human No 6.7 IC50 = 210 nM Bind
Inhibition of anti-CXCR4 PE antibody clone 12G5 binding to CXCR4 in human CCRF-CEM cells preincubated for 30 mins followed by anti-CXCR4 PE antibody clone 12G5 addition measured after 30 mins by flow cytometric methodInhibition of anti-CXCR4 PE antibody clone 12G5 binding to CXCR4 in human CCRF-CEM cells preincubated for 30 mins followed by anti-CXCR4 PE antibody clone 12G5 addition measured after 30 mins by flow cytometric method
1003 18 14 12 -0.7 CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CSSC(C)(C)[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
CHEMBL3627863 cxcr4_human Human No 4.7 IC50 = 21000 nM Funct
Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium fluxAntagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium flux
436 8 3 5 3.0 NCCCCN(C[C@H]1CN(C(=O)Nc2ccccc2)CCN1)[C@H]1CCCc2cccnc21
CHEMBL4073428 cxcr4_human Human No 4.7 IC50 = 21000 nM Bind
Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting methodDisplacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
804 13 10 9 0.1 CN1C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=O)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CS
CHEMBL2113067 cxcr4_human Human No 4.7 IC50 = 21000 nM Bind
Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 expressed in CHO cellsInhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 expressed in CHO cells
712 12 10 7 0.4 N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)/C=C\[C@H](CCCN=C(N)N)NC1=O
CHEMBL4169064 cxcr4_human Human No 5.7 IC50 = 2116 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assayAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
342 8 2 4 2.5 NCCCCN(Cc1ncccc1F)C[C@H]1Cc2ccccc2CN1
CHEMBL3952929 cxcr4_human Human No 6.7 IC50 = 212 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
540 9 2 7 4.2 NCCCCN(Cc1nccc2c3ccccc3n(CC(=O)N3CCC(O)CC3)c12)[C@H]1CCCc2cccnc21
CHEMBL18442 cxcr4_human Human Yes 6.7 IC50 = 213.1 nM Bind
Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount methodDisplacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method
502 4 6 8 0.4 C1CNCCN(CCCNCCNC1)Cc1ccc(cc1)CN1CCNCCCNCCNCCC1
CHEMBL4073066 cxcr4_human Human No 5.7 IC50 = 2140 nM Bind
Inhibition of anti-CXCR4 PE antibody clone 12G5 binding to CXCR4 in human CCRF-CEM cells preincubated for 30 mins followed by anti-CXCR4 PE antibody clone 12G5 addition measured after 30 mins by flow cytometric methodInhibition of anti-CXCR4 PE antibody clone 12G5 binding to CXCR4 in human CCRF-CEM cells preincubated for 30 mins followed by anti-CXCR4 PE antibody clone 12G5 addition measured after 30 mins by flow cytometric method
959 18 15 13 -2.6 CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CSSC(C)(C)[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
CHEMBL3927684 cxcr4_human Human No 5.7 IC50 = 2150 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
566 7 1 7 4.8 N[C@H]1CC[C@H](CN(Cc2nccc3c4ccccc4n(CC(=O)N4CCOCC4)c23)[C@H]2CCCc3cccnc32)CC1
CHEMBL4794732 cxcr4_human Human No 6.7 IC50 = 216 nM Bind
Inhibition of APC-conjugated anti-human CXCR4 clone 12G5 binding to CXCR4 in human HPBALL cells measured after 3 hrs by FACS analysisInhibition of APC-conjugated anti-human CXCR4 clone 12G5 binding to CXCR4 in human HPBALL cells measured after 3 hrs by FACS analysis
366 4 0 6 2.6 Cc1ccnc([C@@H]2CCCN2Cc2cc(N3CCN(C)CC3)nc(C)n2)c1
CHEMBL578702 cxcr4_human Human Yes 5.7 IC50 = 2160 nM Bind
Displacement of [125I]SDF-1 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount methodDisplacement of [125I]SDF-1 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method
462 12 1 6 6.2 CCN(CC)CCCC(C)Nc1cc(/C=C/c2ccc([N+](=O)[O-])cc2)nc2cc(OC)ccc12
CHEMBL3918137 cxcr4_human Human No 6.7 IC50 = 217 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
529 7 0 6 5.8 CN(Cc1nccc2c3ccccc3n(CCCN3C(=O)c4ccccc4C3=O)c12)[C@H]1CCCc2cccnc21
CHEMBL1644070 cxcr4_human Human No 6.7 IC50 = 219 nM Funct
Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signalingAntagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signaling
415 6 2 4 4.6 NCc1cc(F)ccc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
CHEMBL4443891 cxcr4_human Human No 7.7 IC50 = 22 nM Bind
Binding affinity to CXCR4 (unknown origin) expressed in CHO cells measured after 40 mins by 12G5 antibody competition assayBinding affinity to CXCR4 (unknown origin) expressed in CHO cells measured after 40 mins by 12G5 antibody competition assay
2847 101 39 41 -10.8 CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)NCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CC(C)C)C(N)=O
CHEMBL3962108 cxcr4_human Human No 7.7 IC50 = 22 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
457 9 2 6 4.3 NCCCCN(Cc1nccc2c3ccccc3n(CC(=O)O)c12)[C@H]1CCCc2cccnc21
CHEMBL3977215 cxcr4_human Human No 7.7 IC50 = 22 nM Funct
Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.Calcium Mobilization Assay: Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of CXCR4. Generally, the assay is carried out as follows: Cells are grown in vitro to confluency. On the day of the assay, cells are removed from the incubator, culture medium removed and replaced with a calcium sensitive dye (Calcium3 assay kit; Molecular Devices, Sunnyvale, Calif.). The cells are allowed to dye load for 45-60 min at 37 °C. in the cell culture incubator and then allowed to equilibrate to room temperature for no more than 15 min before assay. Compound plates were generated containing up to 3% dimethyl sulfoxide in media kept at room temperature. Test compounds were added to the cells at a 1:3 dilution, and calcium mobilization was measured using a Flex Station fluorescence imager (Molecular Devices). This first read was used to determine direct agonist activation of the CXCR4 receptor by the test compounds.
413 7 1 5 4.7 Cn1c2ccccc2c2ccnc(CN(CCCCN)[C@H]3CCCc4cccnc43)c21
CHEMBL1088913 cxcr4_human Human Yes 7.7 IC50 = 22 nM Bind
Displacement of [125I]SDF-1-alpha from CXCR4 in human CEM-CCRF cells by liquid scintillation countingDisplacement of [125I]SDF-1-alpha from CXCR4 in human CEM-CCRF cells by liquid scintillation counting
349 7 2 4 3.6 NCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
CHEMBL4061034 cxcr4_human Human No 7.7 IC50 = 22 nM Bind
Inhibition of anti-CXCR4 PE antibody clone 12G5 binding to CXCR4 in human CCRF-CEM cells preincubated for 30 mins followed by anti-CXCR4 PE antibody clone 12G5 addition measured after 30 mins by flow cytometric methodInhibition of anti-CXCR4 PE antibody clone 12G5 binding to CXCR4 in human CCRF-CEM cells preincubated for 30 mins followed by anti-CXCR4 PE antibody clone 12G5 addition measured after 30 mins by flow cytometric method
1019 18 14 12 -0.2 CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CSSC(C)(C)[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC1=O
CHEMBL4092405 cxcr4_human Human No 7.6 IC50 = 22.7 nM Funct
Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assayAntagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
455 10 2 5 4.4 c1ccc2c(c1)CN[C@@H](CN(CCCCNCc1ccncc1)[C@H]1CCCc3cccnc31)C2
CHEMBL2372994 cxcr4_human Human No 7.6 IC50 = 22.8 nM Funct
Inhibitory concentration determined on an HIV infection model mediated by CXCR4Inhibitory concentration determined on an HIV infection model mediated by CXCR4
None None None NCCCC[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCNC(N)=O)NC1=O
CHEMBL4783831 cxcr4_human Human No 6.7 IC50 = 220 nM Bind
Inhibition of APC-conjugated anti-human CXCR4 clone 12G5 binding to CXCR4 in human HPBALL cells measured after 3 hrs by FACS analysisInhibition of APC-conjugated anti-human CXCR4 clone 12G5 binding to CXCR4 in human HPBALL cells measured after 3 hrs by FACS analysis
352 4 0 6 2.3 Cc1nc(CN2CCC[C@H]2c2ccccn2)cc(N2CCN(C)CC2)n1
CHEMBL2347626 cxcr4_human Human No 6.7 IC50 = 220 nM Bind
Inhibition of T-140 binding to CXCR4 (unknown origin) expressed in dog Cf2Th cells incubated for 30 mins prior to T-140 addition measured after 30 mins by fluorescence assayInhibition of T-140 binding to CXCR4 (unknown origin) expressed in dog Cf2Th cells incubated for 30 mins prior to T-140 addition measured after 30 mins by fluorescence assay
481 11 7 3 5.3 N=C(NCCCCNCCCNC(=N)Nc1cccc2ccccc12)Nc1cccc2ccccc12
CHEMBL4461110 cxcr4_human Human No 5.7 IC50 = 2200 nM Bind
Binding affinity to CXCR4 (unknown origin) expressed in CHO cells measured after 40 mins by 12G5 antibody competition assayBinding affinity to CXCR4 (unknown origin) expressed in CHO cells measured after 40 mins by 12G5 antibody competition assay
1496 53 21 22 -5.9 CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)NCCOCCOCCOCCC(=O)N[C@@H](CCCCN)C(N)=O
CHEMBL450041 cxcr4_human Human No 5.7 IC50 = 2200 nM Bind
Displacement of [125I]SDF1 from human CXCR4 expressed in CHO cellsDisplacement of [125I]SDF1 from human CXCR4 expressed in CHO cells
572 13 9 5 2.8 CC(C)C[C@@H](NC(=N)N)C(=O)Nc1ccc2c(c1)cc(C(=O)NCCc1c[nH]c3ccccc13)n2CCCNC(=N)N
CHEMBL3581262 cxcr4_human Human No 5.7 IC50 = 2200 nM Bind
Inhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assayInhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assay
None None None C[C@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
CHEMBL3894327 cxcr4_human Human No 6.7 IC50 = 222 nM Bind
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysisDisplacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysis
None None None CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
CHEMBL516480 cxcr4_human Human No 5.7 IC50 = 2220 nM Funct
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilizationActivity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization
388 5 1 5 4.0 c1ccc(CN/C(=N/C2CCCCC2)SCC2CSC3=NCCN32)cc1
CHEMBL460491 cxcr4_human Human Yes 6.7 IC50 = 223 nM Bind
Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D171A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and measured after 5 mins by BRET assayAntagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D171A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and measured after 5 mins by BRET assay
406 4 1 5 5.4 CC1(C)N=c2n(C1)c(cs2)CS/C(=N\C1CCCCC1)/NC1CCCCC1
CHEMBL1682986 cxcr4_human Human No 7.6 IC50 = 23 nM Funct
Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signalingAntagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signaling
298 8 1 4 3.1 Cc1cccnc1CN(CCCCN)C(C)c1ccccn1
CHEMBL3627859 cxcr4_human Human No 7.6 IC50 = 23 nM Funct
Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium fluxAntagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium flux
457 9 2 6 2.2 NCCCCN(C[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1)[C@H]1CCCc2cccnc21
CHEMBL4757478 cxcr4_human Human No 7.6 IC50 = 23 nM Bind
Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysisAntagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
392 5 0 6 3.0 CN1CCN(c2cc(CN(C)C3CCCc4cccnc43)nc(C3CC3)n2)CC1
CHEMBL4762385 cxcr4_human Human No 7.6 IC50 = 23 nM Bind
Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysisAntagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
367 4 1 7 1.7 CN1CCN(c2cc(CN(C)C3CCCc4cccnc43)nc(N)n2)CC1
CHEMBL4470663 cxcr4_human Human No 7.6 IC50 = 23 nM Bind
Binding affinity to CXCR4 (unknown origin) expressed in CHO cells measured after 40 mins by 12G5 antibody competition assayBinding affinity to CXCR4 (unknown origin) expressed in CHO cells measured after 40 mins by 12G5 antibody competition assay
3023 113 39 45 -10.7 CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)NCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CC(C)C)C(N)=O
CHEMBL4521504 cxcr4_human Human No 7.6 IC50 = 23 nM Bind
Competitive binding affinity to CXCR4 in human SupT1 cells incubated for 40 mins by 12G5 antibody based fluorescence analysisCompetitive binding affinity to CXCR4 in human SupT1 cells incubated for 40 mins by 12G5 antibody based fluorescence analysis
2855 101 48 40 -13.6 CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)CCCCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(N)=O
CHEMBL374421 cxcr4_human Human No 7.6 IC50 = 23 nM Bind
Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cellsInhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
None None None CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CCCNC(=N)N
CHEMBL4167324 cxcr4_human Human No 7.6 IC50 = 23.5 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assayAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
431 5 1 5 3.4 CN(C[C@H]1Cc2c(cccc2N2CCN(C3CC3)CC2)CN1)[C@H]1CCCc2cccnc21
CHEMBL2373001 cxcr4_human Human No 7.6 IC50 = 23.5 nM Funct
Inhibitory concentration determined on an HIV infection model mediated by CXCR4Inhibitory concentration determined on an HIV infection model mediated by CXCR4
None None None NCCCC[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCNC(N)=O)NC1=O
CHEMBL4068500 cxcr4_human Human No 7.6 IC50 = 23.9 nM Bind
Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount methodDisplacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method
484 14 5 10 2.4 Cc1cc(NC2CCNCC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
CHEMBL4167521 cxcr4_human Human No 6.6 IC50 = 230 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of CXCL12-mediated calcium flux incubated for 25 mins followed by CXCL12 stimulation measured for 90 secsAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of CXCL12-mediated calcium flux incubated for 25 mins followed by CXCL12 stimulation measured for 90 secs
416 6 2 4 4.3 NCC1=C(CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CCCC1
CHEMBL4175319 cxcr4_human Human No 6.6 IC50 = 230 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assayAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
324 8 2 4 2.3 NCCCCN(Cc1ccccn1)C[C@H]1Cc2ccccc2CN1
CHEMBL3627791 cxcr4_human Human No 6.6 IC50 = 230 nM Funct
Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium fluxAntagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium flux
407 9 2 5 3.0 NCCCCN(C[C@H]1CN(Cc2ccccc2)CCN1)[C@H]1CCCc2cccnc21
CHEMBL3942093 cxcr4_human Human No 6.6 IC50 = 230 nM Bind
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysisDisplacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysis
None None None CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
CHEMBL192685 cxcr4_human Human Yes 6.6 IC50 = 230 nM Bind
Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cellsInhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
None None None C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
CHEMBL2180080 cxcr4_human Human Yes 6.6 IC50 = 230 nM Bind
Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cellsInhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
None None None C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
CHEMBL384429 cxcr4_human Human No 6.6 IC50 = 230 nM Bind
Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cellsInhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells
None None None C[C@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
CHEMBL3581261 cxcr4_human Human No 4.6 IC50 = 23000 nM Bind
Inhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assayInhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assay
None None None C[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
CHEMBL18442 cxcr4_human Human Yes 6.6 IC50 = 235.6 nM Bind
Inhibition of Mab 12G5 binding to CXCR4 E275A mutant expressed in HEK293 cellsInhibition of Mab 12G5 binding to CXCR4 E275A mutant expressed in HEK293 cells
502 4 6 8 0.4 C1CNCCN(CCCNCCNC1)Cc1ccc(cc1)CN1CCNCCCNCCNCCC1
CHEMBL4795219 cxcr4_human Human No 5.6 IC50 = 2391 nM Bind
Inhibition of APC-conjugated anti-human CXCR4 clone 12G5 binding to CXCR4 in human HPBALL cells measured after 3 hrs by FACS analysisInhibition of APC-conjugated anti-human CXCR4 clone 12G5 binding to CXCR4 in human HPBALL cells measured after 3 hrs by FACS analysis
366 4 0 6 2.6 Cc1cccc([C@@H]2CCCN2Cc2cc(N3CCN(C)CC3)nc(C)n2)n1
CHEMBL4164685 cxcr4_human Human No 7.6 IC50 = 24 nM Funct
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assayAntagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
352 8 2