CHEMBL5222491


SMILES C[C@@H](NC(=O)/N=C(\N)NCCCc1ncn[nH]1)c1ccccc1
InChIKey MODBIBJHAWXYOZ-LLVKDONJSA-N

Chemical properties

Hydrogen bond acceptors 3
Hydrogen bond donors 4
Rotatable bonds 6
Molecular weight (Da) 315.2

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
H4 HRH4 Human Histamine A pKd 7.8 7.8 7.8 ChEMBL
M5 ACM5 Human Acetylcholine (muscarinic) A pKd 9.7 9.7 9.7 ChEMBL
H2 HRH2 Human Histamine A pKi 7.27 7.27 7.27 ChEMBL
H2 HRH2 Human Histamine A pKd 7.91 7.91 7.91 ChEMBL
M4 ACM4 Human Acetylcholine (muscarinic) A pKd 10.28 10.28 10.28 ChEMBL
β1 ADRB1 Human Adrenoceptors A pKd 10.12 10.12 10.12 ChEMBL
H1 HRH1 Human Histamine A pKi 5.1 5.1 5.1 ChEMBL
H1 HRH1 Human Histamine A pKd 8.35 8.35 8.35 ChEMBL
D4 DRD4 Human Dopamine A pKd 10.11 10.11 10.11 ChEMBL
α1A ADA1A Human Adrenoceptors A pKd 9.6 9.6 9.6 ChEMBL
α2A ADA2A Human Adrenoceptors A pKd 9.22 9.22 9.22 ChEMBL
D1 DRD1 Human Dopamine A pKi 5.66 5.66 5.66 ChEMBL
D1 DRD1 Human Dopamine A pKd 9.64 9.64 9.64 ChEMBL
H3 HRH3 Human Histamine A pKd 8.52 8.52 8.52 ChEMBL
β2 ADRB2 Human Adrenoceptors A pKd 10.15 10.15 10.15 ChEMBL
M1 ACM1 Human Acetylcholine (muscarinic) A pKd 9.77 9.77 9.77 ChEMBL
D3 DRD3 Human Dopamine A pKd 10.59 10.59 10.59 ChEMBL
5-HT1A 5HT1A Human 5-Hydroxytryptamine A pKd 10.1 10.1 10.1 ChEMBL
μ OPRM Human Opioid A pKd 10.05 10.05 10.05 ChEMBL
D2 DRD2 Human Dopamine A pKd 10.83 10.83 10.83 ChEMBL
M2 ACM2 Human Acetylcholine (muscarinic) A pKd 10.0 10.0 10.0 ChEMBL
M3 ACM3 Human Acetylcholine (muscarinic) A pKd 9.92 9.92 9.92 ChEMBL
D5 DRD5 Human Dopamine A pKd 9.62 9.62 9.62 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
H2 HRH2 Human Histamine A pEC50 6.49 7.04 7.59 ChEMBL
β1 ADRB1 Human Adrenoceptors A pEC50 4.31 4.31 4.31 ChEMBL
D4 DRD4 Human Dopamine A pEC50 5.18 5.18 5.18 ChEMBL
α1A ADA1A Human Adrenoceptors A pEC50 5.72 5.72 5.72 ChEMBL
α2A ADA2A Human Adrenoceptors A pEC50 6.07 6.07 6.07 ChEMBL
β2 ADRB2 Human Adrenoceptors A pEC50 4.45 4.45 4.45 ChEMBL
5-HT1A 5HT1A Human 5-Hydroxytryptamine A pEC50 4.29 4.29 4.29 ChEMBL
μ OPRM Human Opioid A pEC50 4.76 4.76 4.76 ChEMBL
D5 DRD5 Human Dopamine A pEC50 4.62 4.62 4.62 ChEMBL