CHEMBL5175945


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

Chemical properties

Hydrogen bond acceptors 11
Hydrogen bond donors 5
Rotatable bonds 11
Molecular weight (Da) 540.3

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 6.32 6.32 6.32 ChEMBL
A3 AA3R Mouse Adenosine A pKi 8.3 8.3 8.3 ChEMBL
A3 AA3R Human Adenosine A pKi 8.54 8.54 8.54 ChEMBL
A2A AA2AR Human Adenosine A pKi 5.31 5.31 5.31 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A3 AA3R Human Adenosine A pEC50 7.16 7.23 7.31 ChEMBL