CHEMBL4084262


SMILES COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
InChIKey KVHHUZUNLIGTBY-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 7
Hydrogen bond donors 0
Rotatable bonds 8
Molecular weight (Da) 491.3

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Sankey plot

Compound is not listed as a drug.

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
M4 ACM4 Human Acetylcholine (muscarinic) A pKi 6.23 6.23 6.23 ChEMBL
M3 ACM3 Human Acetylcholine (muscarinic) A pKi 6.29 6.29 6.29 ChEMBL
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pKi 5.67 5.67 5.67 ChEMBL
M2 ACM2 Human Acetylcholine (muscarinic) A pKi 7.28 7.28 7.28 ChEMBL
5-HT1A 5HT1A Human 5-Hydroxytryptamine A pKi 5.89 5.96 6.03 ChEMBL
D2 DRD2 Human Dopamine A pKi 4.96 4.96 4.96 ChEMBL
α1A ADA1A Human Adrenoceptors A pKi 5.66 5.66 5.66 ChEMBL
α1B ADA1B Human Adrenoceptors A pKi 5.66 5.66 5.66 ChEMBL
α2C ADA2C Human Adrenoceptors A pKi 5.81 5.81 5.81 ChEMBL
D3 DRD3 Human Dopamine A pKi 7.03 7.62 7.92 ChEMBL
H1 HRH1 Human Histamine A pKi 8.1 8.1 8.1 ChEMBL
H2 HRH2 Human Histamine A pKi 6.22 6.22 6.22 ChEMBL
H3 HRH3 Human Histamine A pKi 6.29 6.29 6.29 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
D2 DRD2 Human Dopamine A pIC50 5.79 5.79 5.79 ChEMBL
D3 DRD3 Human Dopamine A pIC50 7.38 7.38 7.38 ChEMBL