CHEMBL2203406


SMILES CCCN(CC[C@]1(O)C[C@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
InChIKey QXYZJXCNTMMWEO-BERHBOFZSA-N

Chemical properties

Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 8
Molecular weight (Da) 478.2

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
D3 DRD3 Rat Dopamine A pKi 9.3 9.3 9.3 ChEMBL
α1B ADA1B Human Adrenoceptors A pKi 6.18 6.18 6.18 ChEMBL
α1D ADA1D Human Adrenoceptors A pKi 5.93 5.93 5.93 ChEMBL
H2 HRH2 Human Histamine A pKi 6.65 6.65 6.65 ChEMBL
5-HT7 5HT7R Human 5-Hydroxytryptamine A pKi 6.11 6.11 6.11 ChEMBL
D2 DRD2 Rat Dopamine A pKi 5.59 5.59 5.59 ChEMBL
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pKi 5.93 6.03 6.12 ChEMBL
D3 DRD3 Human Dopamine A pKi 7.52 8.07 8.44 ChEMBL
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pKi 5.55 5.55 5.55 ChEMBL
5-HT1A 5HT1A Human 5-Hydroxytryptamine A pKi 6.15 6.15 6.15 ChEMBL
μ OPRM Human Opioid A pKi 6.13 6.13 6.13 ChEMBL
D2 DRD2 Human Dopamine A pKi 5.41 6.54 7.68 ChEMBL
M4 ACM4 Human Acetylcholine (muscarinic) A pKi 5.64 5.64 5.64 ChEMBL
M5 ACM5 Human Acetylcholine (muscarinic) A pKi 5.64 5.64 5.64 ChEMBL
D4 DRD4 Human Dopamine A pKi 7.35 7.35 7.35 ChEMBL
H1 HRH1 Human Histamine A pKi 6.96 6.96 6.96 ChEMBL
H3 HRH3 Human Histamine A pKi 6.05 6.05 6.05 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
D3 DRD3 Human Dopamine A pEC50 8.03 8.4 8.77 ChEMBL