Compound Detail

CHEMBL609742

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O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1)c1ccccc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL609742
Phase	Preclinical
Structure Type	MOL
InChI Key	CZEUYEVFOZRSCP-CQSZACIVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

389.9

MW (Da)

3.92

ALogP

HBA

HBD

74.0

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 8.52

EC50 1 meas. best 8.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 6 CHEMBL3371	EC50	8.89	8.89	1.3	1
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	8.52	8.52	3.0	1
5-hydroxytryptamine receptor 1F CHEMBL1805	Ki	7.91	7.91	12.3	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	7.06	7.06	88.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	6.26	6.26	552.0	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	6.25	6.25	566.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 6	EC50	=	1.3	nM	8.89	Effective agonist concentration in cAMP release assay in HeLa cells expressing h...	15658848
5-hydroxytryptamine receptor 6	Ki	=	3.0	nM	8.52	Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed ...	15658848
5-hydroxytryptamine receptor 1F	Ki	=	12.3	nM	7.91	Inhibition of [3H]8-OH-DPAT binding to human 5-hydroxytryptamine 1F receptor exp...	15658848
5-hydroxytryptamine receptor 1B	Ki	=	88.0	nM	7.06	Inhibition of [3H]-8-OH-DPAT binding to human 5-hydroxytryptamine 1B receptor ex...	15658848
5-hydroxytryptamine receptor 1A	Ki	=	552.0	nM	6.26	Inhibition of [3H]8-OH-DPAT binding to human 5-hydroxytryptamine 1A receptor exp...	15658848
5-hydroxytryptamine receptor 2C	Ki	=	566.0	nM	6.25	Inhibition of [3H]5-HT binding to human 5-hydroxytryptamine 2C receptor expresse...	15658848

PubMed	DOI	Target Context	# Activities
15658848	10.1021/jm049243i	5-hydroxytryptamine receptor 6	3
15658848	10.1021/jm049243i	5-hydroxytryptamine receptor 7	1
15658848	10.1021/jm049243i	D(2) dopamine receptor	1
15658848	10.1021/jm049243i	D(3) dopamine receptor	1
15658848	10.1021/jm049243i	D(4) dopamine receptor	1
15658848	10.1021/jm049243i	5-hydroxytryptamine receptor 1A	1
15658848	10.1021/jm049243i	5-hydroxytryptamine receptor 1B	1
15658848	10.1021/jm049243i	5-hydroxytryptamine receptor 1D	1
15658848	10.1021/jm049243i	5-hydroxytryptamine receptor 1F	1
15658848	10.1021/jm049243i	5-hydroxytryptamine receptor 2A	1
15658848	10.1021/jm049243i	5-hydroxytryptamine receptor 2C	1

Data from ChEMBL 36 via Core Engine