CHEMBL4076003


SMILES CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5ccco5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey VLAOLJRMDZJSLN-PFHKOEEOSA-N

Chemical properties

Hydrogen bond acceptors 13
Hydrogen bond donors 3
Rotatable bonds 6
Molecular weight (Da) 413.2

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 Rat Adenosine A pKi 7.48 7.48 7.48 ChEMBL
A3 AA3R Human Adenosine A pKi 8.31 8.31 8.31 ChEMBL
A2A AA2AR Human Adenosine A pKi 6.47 6.47 6.47 ChEMBL
A1 AA1R Human Adenosine A pKi 7.97 7.97 7.97 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A3 AA3R Human Adenosine A pEC50 6.9 6.9 6.9 ChEMBL
A2A AA2AR Human Adenosine A pEC50 7.26 7.26 7.26 ChEMBL
A1 AA1R Human Adenosine A pEC50 6.26 6.26 6.26 ChEMBL
A2B AA2BR Human Adenosine A pEC50 5.71 5.71 5.71 ChEMBL