CHEMBL4068032
SMILES | COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3)nc12 |
InChIKey | NIIBSIMWHVDFED-UHFFFAOYSA-N |
Chemical properties
Hydrogen bond acceptors | 7 |
Hydrogen bond donors | 1 |
Rotatable bonds | 6 |
Molecular weight (Da) | 445.1 |
Drug properties
Molecular type | Small molecule |
Endogenous/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 | 5.3 | 5.5 | 5.7 | ChEMBL |
A2A | AA2AR | Human | Adenosine | A | pKi | 7.89 | 8.05 | 8.38 | ChEMBL |
A2B | AA2BR | Human | Adenosine | A | pKi | 5.0 | 5.0 | 5.0 | ChEMBL |
A3 | AA3R | Human | Adenosine | A | pKi | 5.3 | 5.3 | 5.3 | ChEMBL |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |