CHEMBL5202349


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

Chemical properties

Hydrogen bond acceptors 11
Hydrogen bond donors 5
Rotatable bonds 10
Molecular weight (Da) 526.3

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
A1 AA1R Mouse Adenosine A pKi 6.5 6.5 6.5 ChEMBL
A3 AA3R Mouse Adenosine A pKi 7.75 7.75 7.75 ChEMBL
A3 AA3R Human Adenosine A pKi 8.71 8.71 8.71 ChEMBL
A2A AA2AR Human Adenosine A pKi 6.23 6.23 6.23 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A3 AA3R Human Adenosine A pEC50 7.29 7.31 7.34 ChEMBL