CHEMBL257833


SMILES CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCC(=O)O)nc31)[C@H](O)[C@@H]2O
InChIKey VWHZKAYCOHCKRI-CSTWGOEFSA-N

Chemical properties

Hydrogen bond acceptors 9
Hydrogen bond donors 5
Rotatable bonds 8
Molecular weight (Da) 538.2

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 4.98 4.98 4.98 ChEMBL
A3 AA3R Mouse Adenosine A pKi 7.61 7.61 7.61 ChEMBL
A3 AA3R Rat Adenosine A pKi 7.18 7.18 7.18 ChEMBL
A3 AA3R Human Adenosine A pKi 8.62 8.62 8.62 ChEMBL
A1 AA1R Human Adenosine A pKi 4.83 4.83 4.83 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A3 AA3R Human Adenosine A pEC50 7.85 7.85 7.85 ChEMBL