CHEMBL22113


SMILES COc1ccc(NC(=O)Nc2nc3nn(C)c(SC)c3c3nc(-c4ccco4)nn23)cc1
InChIKey GJFVCSIWUJNFMJ-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 10
Hydrogen bond donors 2
Rotatable bonds 5
Molecular weight (Da) 450.1

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
A2B AA2BR Human Adenosine A pKi 7.62 7.62 7.62 ChEMBL
A3 AA3R Human Adenosine A pKi 6.67 6.67 6.67 ChEMBL
A2A AA2AR Human Adenosine A pKi 8.51 8.51 8.51 ChEMBL
A1 AA1R Human Adenosine A pKi 7.16 7.16 7.16 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A3 AA3R Human Adenosine A pIC50 6.09 6.09 6.09 ChEMBL
A2A AA2AR Human Adenosine A pIC50 7.76 7.76 7.76 ChEMBL