CHEMBL2401954


SMILES CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc(S(=O)(=O)O)cc4)nc31)[C@H](O)[C@@H]2O
InChIKey VCBOOPKKNOXUFP-WANRRHMFSA-N

Chemical properties

Hydrogen bond acceptors 10
Hydrogen bond donors 5
Rotatable bonds 6
Molecular weight (Da) 608.1

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 7.46 7.46 7.46 ChEMBL
A3 AA3R Mouse Adenosine A pKi 8.01 8.01 8.01 ChEMBL
A3 AA3R Human Adenosine A pKi 7.96 7.96 7.96 ChEMBL
A1 AA1R Human Adenosine A pKi 6.42 6.42 6.42 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A1 AA1R Mouse Adenosine A pEC50 6.3 6.3 6.3 ChEMBL
A3 AA3R Mouse Adenosine A pEC50 7.89 7.89 7.89 ChEMBL