CHEMBL5178814
SMILES | CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(O)c4)nc(OCC4CC4)nc31)[C@H](O)[C@@H]2O |
InChIKey | MJPMZHWMGJXXMQ-MRAWFPONSA-N |
Chemical properties
Hydrogen bond acceptors | 11 |
Hydrogen bond donors | 5 |
Rotatable bonds | 10 |
Molecular weight (Da) | 524.2 |
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 | Mouse | Adenosine | A | pKi | 6.82 | 6.82 | 6.82 | ChEMBL |
A3 | AA3R | Mouse | Adenosine | A | pKi | 7.92 | 7.92 | 7.92 | ChEMBL |
A3 | AA3R | Human | Adenosine | A | pKi | 8.84 | 8.84 | 8.84 | ChEMBL |
A2A | AA2AR | Human | Adenosine | A | pKi | 5.33 | 5.33 | 5.33 | ChEMBL |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
A3 | AA3R | Human | Adenosine | A | pEC50 | 7.43 | 7.46 | 7.5 | ChEMBL |