BX 471
SMILES | NC(=O)Nc1cc(Cl)ccc1OCC(=O)N1CCN(C[C@H]1C)Cc1ccc(cc1)F |
InChIKey | XQYASZNUFDVMFH-CQSZACIVSA-N |
Chemical properties
Hydrogen bond acceptors | 4 |
Hydrogen bond donors | 2 |
Rotatable bonds | 6 |
Molecular weight (Da) | 434.2 |
Drug properties
Molecular type | Small molecule |
Endogenous/Surrogate | Surrogate |
Approved drug | No |
Database connections
Ligand site mutations | CCR1 |
Bioactivities
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
A1 | AA1R | Human | Adenosine | A | pKi | 4.35 | 4.66 | 4.97 | Guide to Pharmacology |
A2A | AA2AR | Human | Adenosine | A | pKi | 4.6 | 5.1 | 5.6 | Guide to Pharmacology |
A3 | AA3R | Human | Adenosine | A | pKi | 4.88 | 4.88 | 4.88 | Guide to Pharmacology |
A1 | AA1R | Rat | Adenosine | A | pKi | 4.36 | 4.38 | 4.39 | Guide to Pharmacology |
A2B | AA2BR | Mouse | Adenosine | A | pKi | 4.89 | 4.89 | 4.89 | Guide to Pharmacology |
A2B | AA2BR | Rat | Adenosine | A | pKi | 4.52 | 4.52 | 4.52 | Guide to Pharmacology |
A3 | AA3R | Rat | Adenosine | A | pKi | 4.0 | 4.0 | 4.0 | Guide to Pharmacology |
A2A | AA2AR | Rat | Adenosine | A | pKi | 4.32 | 4.41 | 4.49 | Guide to Pharmacology |
A2A | AA2AR | Guinea pig | Adenosine | A | pKi | 4.1 | 4.25 | 4.3 | ChEMBL |
A2B | AA2BR | Rat | Adenosine | A | pKi | 4.52 | 4.52 | 4.52 | ChEMBL |
A1 | AA1R | Guinea pig | Adenosine | A | pKi | 4.0 | 4.0 | 4.0 | ChEMBL |
A2A | AA2AR | Rat | Adenosine | A | pKi | 4.3 | 4.51 | 5.03 | ChEMBL |
A1 | AA1R | Rat | Adenosine | A | pKi | 4.23 | 4.45 | 4.77 | ChEMBL |
A2B | AA2BR | Human | Adenosine | A | pKi | 4.47 | 4.63 | 5.0 | ChEMBL |
A3 | AA3R | Human | Adenosine | A | pKi | 4.88 | 4.88 | 4.88 | ChEMBL |
A2A | AA2AR | Human | Adenosine | A | pKi | 4.32 | 4.75 | 5.61 | ChEMBL |
A2A | AA2AR | Human | Adenosine | A | pKd | 4.6 | 4.93 | 5.26 | ChEMBL |
A1 | AA1R | Human | Adenosine | A | pKi | 4.31 | 4.49 | 4.97 | ChEMBL |
A1 | AA1R | Human | Adenosine | A | pKd | 4.35 | 4.35 | 4.35 | ChEMBL |
A1 | AA1R | Rat | Adenosine | A | pKi | 4.39 | 4.87 | 5.0 | PDSP Ki database |
A1 | AA1R | Bovine | Adenosine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
A2A | AA2AR | Human | Adenosine | A | pKi | 4.63 | 4.85 | 5.0 | PDSP Ki database |
A1 | AA1R | Human | Adenosine | A | pKi | 4.35 | 4.84 | 5.0 | PDSP Ki database |
A2B | AA2BR | Human | Adenosine | A | pKi | 4.47 | 4.87 | 5.0 | PDSP Ki database |
A3 | AA3R | Human | Adenosine | A | pKi | 4.88 | 4.96 | 5.0 | PDSP Ki database |
A2A | AA2AR | Rat | Adenosine | A | pKi | 4.48 | 4.49 | 4.49 | PDSP Ki database |
A1 | AA1R | Human | Adenosine | A | pKi | 8.3 | 8.3 | 8.3 | Drug Central |
A2B | AA2BR | Human | Adenosine | A | pKi | 8.32 | 8.32 | 8.32 | Drug Central |
A3 | AA3R | Human | Adenosine | A | pKi | 8.36 | 8.36 | 8.36 | Drug Central |
A1 | AA1R | Rat | Adenosine | A | pKi | 8.32 | 8.32 | 8.32 | Drug Central |
A1 | AA1R | Guinea pig | Adenosine | A | pKi | 8.4 | 8.4 | 8.4 | Drug Central |
A1 | AA1R | Bovine | Adenosine | A | pKi | 8.34 | 8.34 | 8.34 | Drug Central |
A2B | AA2BR | Mouse | Adenosine | A | pKi | 8.31 | 8.31 | 8.31 | Drug Central |
A2A | AA2AR | Guinea pig | Adenosine | A | pKi | 8.39 | 8.39 | 8.39 | Drug Central |
A2A | AA2AR | Rat | Adenosine | A | pKi | 8.3 | 8.3 | 8.3 | Drug Central |
A2A | AA2AR | Human | Adenosine | A | pKi | 8.25 | 8.25 | 8.25 | Drug Central |
A2B | AA2BR | Human | Adenosine | A | pKi | 4.47 | 4.72 | 4.98 | Guide to Pharmacology |
A1 | AA1R | Bovine | Adenosine | A | pKi | 4.54 | 4.54 | 4.54 | ChEMBL |
A2B | AA2BR | Mouse | Adenosine | A | pKi | 4.64 | 4.64 | 4.64 | ChEMBL |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
A2A | AA2AR | Human | Adenosine | A | pIC50 | 4.69 | 4.69 | 4.69 | ChEMBL |
M1 | ACM1 | Rat | Acetylcholine (muscarinic) | A | Potency | 7.45 | 7.45 | 7.45 | ChEMBL |