CHEMBL3416806


SMILES CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N4CCN(c5ccc(OCc6ccc(Cl)cc6)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey MUNVDVWWEQGHID-NLJXWPIHSA-N

Chemical properties

Hydrogen bond acceptors 12
Hydrogen bond donors 4
Rotatable bonds 8
Molecular weight (Da) 608.2

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 Human Adenosine A pKi 7.44 7.44 7.44 ChEMBL
A2A AA2AR Human Adenosine A pKi 7.48 7.48 7.48 ChEMBL
A1 AA1R Human Adenosine A pKi 8.09 8.09 8.09 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A2B AA2BR Human Adenosine A pEC50 6.03 6.03 6.03 ChEMBL
A2A AA2AR Human Adenosine A pEC50 7.28 7.28 7.28 ChEMBL