CHEMBL3416782


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

Chemical properties

Hydrogen bond acceptors 12
Hydrogen bond donors 5
Rotatable bonds 8
Molecular weight (Da) 637.2

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 5.47 5.47 5.47 ChEMBL
A2A AA2AR Human Adenosine A pKi 7.04 7.04 7.04 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A2B AA2BR Human Adenosine A pEC50 5.15 5.15 5.15 ChEMBL
A2A AA2AR Human Adenosine A pEC50 6.81 6.81 6.81 ChEMBL