CHEMBL2096798


SMILES CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](C)Cc5ccc(OC)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey WOKSHSWUKATBJD-NPZWOMMPSA-N

Chemical properties

Hydrogen bond acceptors 14
Hydrogen bond donors 4
Rotatable bonds 8
Molecular weight (Da) 496.2

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
A2B AA2BR Human Adenosine A pKi 5.56 5.56 5.56 ChEMBL
A3 AA3R Human Adenosine A pKi 6.96 6.98 7.0 ChEMBL
A2A AA2AR Human Adenosine A pKi 8.28 8.64 9.0 ChEMBL
A1 AA1R Human Adenosine A pKi 6.45 6.46 6.47 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A2A AA2AR Rat Adenosine A pEC50 8.4 8.4 8.4 ChEMBL
A2B AA2BR Human Adenosine A pEC50 5.52 5.61 5.7 ChEMBL
A2A AA2AR Human Adenosine A pEC50 8.52 8.59 8.66 ChEMBL