CHEMBL4439336


SMILES CCCn1c(=O)c2c(nc3cc(OC)ccn32)n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey QNCALQNHCSHYFR-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 10
Hydrogen bond donors 1
Rotatable bonds 9
Molecular weight (Da) 517.1

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
A3 AA3R Human Adenosine A pKd 7.4 7.4 7.4 ChEMBL
A3 AA3R Human Adenosine A pKi 6.9 7.63 8.0 ChEMBL
A2A AA2AR Human Adenosine A pKi 5.9 5.9 5.9 ChEMBL
A1 AA1R Human Adenosine A pKi 6.1 6.1 6.1 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A3 AA3R Human Adenosine A pIC50 5.97 6.77 7.57 ChEMBL