CHEMBL5178814


SMILES CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(O)c4)nc(OCC4CC4)nc31)[C@H](O)[C@@H]2O
InChIKey MJPMZHWMGJXXMQ-MRAWFPONSA-N

Chemical properties

Hydrogen bond acceptors 11
Hydrogen bond donors 5
Rotatable bonds 10
Molecular weight (Da) 524.2

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
A1 AA1R Mouse Adenosine A pKi 6.82 6.82 6.82 ChEMBL
A3 AA3R Mouse Adenosine A pKi 7.92 7.92 7.92 ChEMBL
A3 AA3R Human Adenosine A pKi 8.84 8.84 8.84 ChEMBL
A2A AA2AR Human Adenosine A pKi 5.33 5.33 5.33 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A3 AA3R Human Adenosine A pEC50 7.43 7.46 7.5 ChEMBL