CHEMBL226305
SMILES | CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccc(OC)cc5)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O |
InChIKey | WBDUPZDSPAYKMW-IMIIHFCZSA-N |
Chemical properties
Hydrogen bond acceptors | 12 |
Hydrogen bond donors | 5 |
Rotatable bonds | 10 |
Molecular weight (Da) | 597.2 |
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 |
A1 | AA1R | Human | Adenosine | A | pKi | 7.3 | 7.3 | 7.3 | ChEMBL |
A3 | AA3R | Human | Adenosine | A | pKi | 7.0 | 7.0 | 7.0 | ChEMBL |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
A2B | AA2BR | Human | Adenosine | A | pEC50 | 6.44 | 6.44 | 6.44 | ChEMBL |