CHEMBL184061


SMILES Nc1nc(NCCN2CCN(c3ccc(F)cc3F)CC2)nc2nc(-c3ccco3)nn12
InChIKey NJQVZARFMYPNOT-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 10
Hydrogen bond donors 2
Rotatable bonds 6
Molecular weight (Da) 441.2

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Structure pdb 5IUB
Ligand site mutations A2A

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A2A AA2AR Rat Adenosine A pKi 8.15 8.15 8.15 ChEMBL
A1 AA1R Rat Adenosine A pKi 5.96 5.96 5.96 ChEMBL
A2A AA2AR Human Adenosine A pKd 8.43 9.15 9.57 ChEMBL
A2A AA2AR Human Adenosine A pKi 9.48 9.48 9.48 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database