CHEMBL4522864


SMILES O[C@H]1[C@H](n2cnc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIKey BEQHYAAIFYRXLC-MXKWNSRKSA-N

Chemical properties

Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 6
Molecular weight (Da) 451.2

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
A1 AA1R Mouse Adenosine A pKi 7.95 7.95 7.95 ChEMBL
A3 AA3R Mouse Adenosine A pKi 5.81 5.81 5.81 ChEMBL
H2 HRH2 Human Histamine A pKi 5.58 5.58 5.58 ChEMBL
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pKi 5.82 5.82 5.82 ChEMBL
5-HT2C 5HT2C Human 5-Hydroxytryptamine A pKi 5.76 5.76 5.76 ChEMBL
A3 AA3R Human Adenosine A pKi 5.42 5.42 5.42 ChEMBL
A1 AA1R Human Adenosine A pKi 6.92 6.92 6.92 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database