CHEMBL141343


SMILES Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2
InChIKey KPZQRBACZSLMPH-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 5
Molecular weight (Da) 520.4

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
α1D ADA1D Human Adrenoceptors A pKi 4.88 4.88 4.88 ChEMBL
MC3 MC3R Human Melanocortin A pKi 4.82 4.82 4.82 ChEMBL
H1 HRH1 Human Histamine A pKi 5.76 5.76 5.76 ChEMBL
MC4 MC4R Human Melanocortin A pKi 4.25 4.25 4.25 ChEMBL
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pKi 6.48 6.48 6.48 ChEMBL
5-HT2C 5HT2C Human 5-Hydroxytryptamine A pKi 5.4 5.4 5.4 ChEMBL
D3 DRD3 Human Dopamine A pKi 5.75 5.75 5.75 ChEMBL
A3 AA3R Human Adenosine A pKi 5.22 5.22 5.22 ChEMBL
μ OPRM Human Opioid A pKi 5.36 5.36 5.36 ChEMBL
D2 DRD2 Human Dopamine A pKi 5.25 5.25 5.25 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
α1D ADA1D Human Adrenoceptors A pIC50 4.57 4.57 4.57 ChEMBL
MC3 MC3R Human Melanocortin A pIC50 4.76 4.76 4.76 ChEMBL
H1 HRH1 Human Histamine A pIC50 4.83 4.83 4.83 ChEMBL
MC4 MC4R Human Melanocortin A pIC50 4.24 4.24 4.24 ChEMBL
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pIC50 6.29 6.29 6.29 ChEMBL
5-HT2C 5HT2C Human 5-Hydroxytryptamine A pIC50 5.12 5.12 5.12 ChEMBL
D3 DRD3 Human Dopamine A pIC50 5.28 5.28 5.28 ChEMBL
NPS NPSR1 Human Neuropeptide S A Potency 4.6 4.6 4.6 ChEMBL
A3 AA3R Human Adenosine A pIC50 4.97 4.97 4.97 ChEMBL
μ OPRM Human Opioid A pIC50 4.97 4.97 4.97 ChEMBL
D2 DRD2 Human Dopamine A pIC50 4.78 4.78 4.78 ChEMBL