CHEMBL4083252


SMILES COc1ccccc1N1CCN(CCCSc2nnc(-c3ccccc3)n2C)CC1
InChIKey RRTCFJGKAMKAIY-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 7
Hydrogen bond donors 0
Rotatable bonds 8
Molecular weight (Da) 423.2

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
D5 DRD5 Human Dopamine A pKi 5.52 5.52 5.52 ChEMBL
α1B ADA1B Human Adrenoceptors A pKi 7.03 7.03 7.03 ChEMBL
α2C ADA2C Human Adrenoceptors A pKi 6.36 6.36 6.36 ChEMBL
H2 HRH2 Human Histamine A pKi 6.06 6.06 6.06 ChEMBL
5-HT7 5HT7R Human 5-Hydroxytryptamine A pKi 6.89 6.89 6.89 ChEMBL
H1 HRH1 Human Histamine A pKi 7.4 7.4 7.4 ChEMBL
D4 DRD4 Human Dopamine A pKi 6.14 6.14 6.14 ChEMBL
α1A ADA1A Human Adrenoceptors A pKi 7.31 7.31 7.31 ChEMBL
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pKi 7.38 7.38 7.38 ChEMBL
5-HT2C 5HT2C Human 5-Hydroxytryptamine A pKi 6.8 6.8 6.8 ChEMBL
D3 DRD3 Human Dopamine A pKi 8.19 8.2 8.22 ChEMBL
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pKi 5.85 5.85 5.85 ChEMBL
5-HT1A 5HT1A Human 5-Hydroxytryptamine A pKi 9.05 9.36 9.66 ChEMBL
D2 DRD2 Human Dopamine A pKi 6.24 6.47 6.58 ChEMBL
5-HT1B 5HT1B Human 5-Hydroxytryptamine A pKi 5.69 5.69 5.69 ChEMBL
α2A ADA2A Human Adrenoceptors A pKi 6.66 6.66 6.66 ChEMBL
α2B ADA2B Human Adrenoceptors A pKi 6.62 6.62 6.62 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
D4 DRD4 Human Dopamine A pEC50 6.45 6.45 6.45 ChEMBL
D3 DRD3 Human Dopamine A pIC50 8.06 8.06 8.06 ChEMBL
D3 DRD3 Human Dopamine A pEC50 6.78 6.78 6.78 ChEMBL
D2 DRD2 Human Dopamine A pIC50 6.48 6.48 6.48 ChEMBL
D2 DRD2 Human Dopamine A pEC50 6.59 6.59 6.59 ChEMBL