CHEMBL3416800


SMILES CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(CC(=O)O)cc5Br)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey OXDQFSDLOJUORN-UGCAPWQASA-N

Chemical properties

Hydrogen bond acceptors 13
Hydrogen bond donors 6
Rotatable bonds 10
Molecular weight (Da) 647.2

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
A3 AA3R Human Adenosine A pKi 5.46 5.46 5.46 ChEMBL
A2A AA2AR Human Adenosine A pKi 7.62 7.62 7.62 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A2A AA2AR Human Adenosine A pEC50 7.32 7.32 7.32 ChEMBL