CHEMBL4579650


SMILES O=C(NCCO)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey AWXOZEOHMQXOAJ-NQNJJODYSA-N

Chemical properties

Hydrogen bond acceptors 9
Hydrogen bond donors 5
Rotatable bonds 6
Molecular weight (Da) 462.2

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 8.81 8.81 8.81 ChEMBL
A3 AA3R Mouse Adenosine A pKi 6.35 6.35 6.35 ChEMBL
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pKi 6.14 6.14 6.14 ChEMBL
A3 AA3R Human Adenosine A pKi 6.9 6.9 6.9 ChEMBL
κ OPRK Human Opioid A pKi 5.58 5.58 5.58 ChEMBL
A2A AA2AR Human Adenosine A pKi 5.27 5.27 5.27 ChEMBL
A1 AA1R Human Adenosine A pKi 7.75 7.75 7.75 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database