CHEMBL3416781


SMILES CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(Br)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey XOSDFDDQMHOETR-QPXQOZNCSA-N

Chemical properties

Hydrogen bond acceptors 12
Hydrogen bond donors 5
Rotatable bonds 8
Molecular weight (Da) 589.2

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 5.88 5.88 5.88 ChEMBL
A2A AA2AR Human Adenosine A pKi 7.54 7.54 7.54 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A2B AA2BR Human Adenosine A pEC50 5.03 5.03 5.03 ChEMBL
A2A AA2AR Human Adenosine A pEC50 7.37 7.37 7.37 ChEMBL