CHEMBL3416807
SMILES | CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N4CCN(c5ccc(OCc6ccc(F)cc6)cc5)CC4)nc32)[C@H](O)[C@@H]1O |
InChIKey | GESPVKNCXDLKEW-NLJXWPIHSA-N |
Chemical properties
Hydrogen bond acceptors | 12 |
Hydrogen bond donors | 4 |
Rotatable bonds | 8 |
Molecular weight (Da) | 592.3 |
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 |
A3 | AA3R | Human | Adenosine | A | pKi | 7.37 | 7.37 | 7.37 | ChEMBL |
A2A | AA2AR | Human | Adenosine | A | pKi | 6.63 | 6.63 | 6.63 | ChEMBL |
A1 | AA1R | Human | Adenosine | A | pKi | 7.35 | 7.35 | 7.35 | ChEMBL |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
A2A | AA2AR | Human | Adenosine | A | pEC50 | 6.37 | 6.37 | 6.37 | ChEMBL |