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