CHEMBL4100130
SMILES | CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5ccc(Cl)cc5F)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1 |
InChIKey | UZFDWTZKFFINRX-MOROJQBDSA-N |
Chemical properties
Hydrogen bond acceptors | 12 |
Hydrogen bond donors | 3 |
Rotatable bonds | 6 |
Molecular weight (Da) | 509.1 |
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 |
A3 | AA3R | Human | Adenosine | A | pKi | 8.29 | 8.29 | 8.29 | ChEMBL |
A2A | AA2AR | Human | Adenosine | A | pKi | 6.05 | 6.05 | 6.05 | ChEMBL |
A1 | AA1R | Human | Adenosine | A | pKi | 7.75 | 7.75 | 7.75 | ChEMBL |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
A3 | AA3R | Human | Adenosine | A | pEC50 | 6.98 | 6.98 | 6.98 | ChEMBL |
A2A | AA2AR | Human | Adenosine | A | pEC50 | 7.01 | 7.01 | 7.01 | ChEMBL |
A1 | AA1R | Human | Adenosine | A | pEC50 | 6.27 | 6.27 | 6.27 | ChEMBL |