CHEMBL3741931


SMILES CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NC(C)Cc5ccc(Br)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey IZCMXQFSKWYOTL-NNICEFRLSA-N

Chemical properties

Hydrogen bond acceptors 13
Hydrogen bond donors 4
Rotatable bonds 7
Molecular weight (Da) 544.1

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 Human Adenosine A pKi 6.64 6.64 6.64 ChEMBL
A2A AA2AR Human Adenosine A pKi 8.16 8.16 8.16 ChEMBL
A1 AA1R Human Adenosine A pKi 5.92 5.92 5.92 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A2A AA2AR Human Adenosine A pEC50 7.51 7.51 7.51 ChEMBL