CHEMBL4098377


SMILES CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(Cl)c5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey JVDFTJZTGYGKHA-MOROJQBDSA-N

Chemical properties

Hydrogen bond acceptors 12
Hydrogen bond donors 3
Rotatable bonds 6
Molecular weight (Da) 491.1

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 pKi 9.41 9.41 9.41 ChEMBL
A2A AA2AR Human Adenosine A pKi 6.96 6.96 6.96 ChEMBL
A1 AA1R Human Adenosine A pKi 8.57 8.57 8.57 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A2B AA2BR Human Adenosine A pEC50 5.62 5.62 5.62 ChEMBL
A3 AA3R Human Adenosine A pEC50 8.12 8.12 8.12 ChEMBL
A2A AA2AR Human Adenosine A pEC50 7.8 7.8 7.8 ChEMBL
A1 AA1R Human Adenosine A pEC50 6.94 6.94 6.94 ChEMBL