CHEMBL4081876


SMILES CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(Br)c5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey QPIBSUKMBDQPIK-QCUYGVNKSA-N

Chemical properties

Hydrogen bond acceptors 12
Hydrogen bond donors 3
Rotatable bonds 6
Molecular weight (Da) 501.1

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
A3 AA3R Rat Adenosine A pKi 8.39 8.39 8.39 ChEMBL
A3 AA3R Human Adenosine A pKi 9.41 9.41 9.41 ChEMBL
A2A AA2AR Human Adenosine A pKi 7.61 7.61 7.61 ChEMBL
A1 AA1R Human Adenosine A pKi 9.02 9.02 9.02 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A3 AA3R Human Adenosine A pEC50 8.68 8.68 8.68 ChEMBL
A2A AA2AR Human Adenosine A pEC50 8.35 8.35 8.35 ChEMBL
A1 AA1R Human Adenosine A pEC50 7.35 7.35 7.35 ChEMBL
A2B AA2BR Human Adenosine A pEC50 6.39 6.39 6.39 ChEMBL