Compound Detail

CHEMBL606556

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CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL606556
Phase	Preclinical
Structure Type	MOL
InChI Key	HJRBYTHOWGFPSH-QGZVFWFLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

403.9

MW (Da)

4.26

ALogP

HBA

HBD

65.2

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 9.4

EC50 1 meas. best 8.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	9.4	9.4	0.4	1
5-hydroxytryptamine receptor 6 CHEMBL3371	EC50	8.8	8.8	1.6	1
5-hydroxytryptamine receptor 1F CHEMBL1805	Ki	8.57	8.57	2.7	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	8.37	8.37	4.3	1
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	8.33	8.33	4.7	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	7.62	7.62	24.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	6.7	6.7	200.0	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	6.64	6.64	231.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	6.57	6.57	269.0	1
D(3) dopamine receptor CHEMBL234	Ki	6.03	6.03	930.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 6	Ki	=	0.4	nM	9.4	Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed ...	15658848
5-hydroxytryptamine receptor 6	EC50	=	1.6	nM	8.8	Effective agonist concentration in cAMP release assay in HeLa cells expressing h...	15658848
5-hydroxytryptamine receptor 1F	Ki	=	2.7	nM	8.57	Inhibition of [3H]8-OH-DPAT binding to human 5-hydroxytryptamine 1F receptor exp...	15658848
5-hydroxytryptamine receptor 1B	Ki	=	4.3	nM	8.37	Inhibition of [3H]-8-OH-DPAT binding to human 5-hydroxytryptamine 1B receptor ex...	15658848
5-hydroxytryptamine receptor 1D	Ki	=	4.7	nM	8.33	Inhibition of [3H]-8-OH-DPAT binding to human 5-hydroxytryptamine 1D receptor ex...	15658848
5-hydroxytryptamine receptor 7	Ki	=	24.0	nM	7.62	Inhibition of [3H]-LSD binding to 5-hydroxytryptamine 7 receptor expressed in CH...	15658848
5-hydroxytryptamine receptor 1A	Ki	=	200.0	nM	6.7	Inhibition of [3H]8-OH-DPAT binding to human 5-hydroxytryptamine 1A receptor exp...	15658848
5-hydroxytryptamine receptor 2C	Ki	=	231.0	nM	6.64	Inhibition of [3H]5-HT binding to human 5-hydroxytryptamine 2C receptor expresse...	15658848
5-hydroxytryptamine receptor 2A	Ki	=	269.0	nM	6.57	Inhibition of [125I]DOI binding to human 5-hydroxytryptamine 2A receptor express...	15658848
D(3) dopamine receptor	Ki	=	930.0	nM	6.03	Inhibition of [3H]spiperone binding to human dopamine receptor D3 expressed in C...	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