Compound Detail

CHEMBL92139

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CN(C)CCc1cccc2c1ccn2S(=O)(=O)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL92139
Phase	Preclinical
Structure Type	MOL
InChI Key	GIHFRARKMBMXPG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

328.4

MW (Da)

2.98

ALogP

HBA

HBD

42.3

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H20N2O2S
MW	328.44
Aromatic Rings	3
Heavy Atoms	23
NP-Likeness	-1.12

Activity Summary

Ki 13 meas. best 8.82

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	8.82	8.82	1.5	4
5-hydroxytryptamine receptor 1F CHEMBL1805	Ki	8.41	8.41	3.9	1
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	8.03	8.03	9.3	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	7.96	7.96	11.0	1
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	7.75	7.75	18.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	6.77	6.77	170.0	1
D(3) dopamine receptor CHEMBL234	Ki	6.52	6.52	300.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	6.34	6.34	460.0	1
D(2) dopamine receptor CHEMBL217	Ki	5.8	5.8	1600.0	1
5-hydroxytryptamine receptor 5A CHEMBL4655	Ki	5.47	5.47	3400.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 6	Ki	=	1.5	nM	8.82	Binding affinity towards human 5-hydroxytryptamine 6 receptor	12825922
5-hydroxytryptamine receptor 6	Ki	=	1.5	nM	8.82	Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 re...	11689074
5-hydroxytryptamine receptor 6	Ki	=	1.5	nM	8.82	Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells	24850589
5-hydroxytryptamine receptor 6	Ki	=	1.5	nM	8.82	Displacement of [3H]lysergic acid diethylamide from human 5-HT6 receptor transfe...	26099069
5-hydroxytryptamine receptor 1F	Ki	=	3.9	nM	8.41	Binding affinity against 5-hydroxytryptamine 1F receptor in CHO cells using [3H]...	11689074
5-hydroxytryptamine receptor 1D	Ki	=	9.3	nM	8.03	Binding affinity against 5-hydroxytryptamine 1D receptor in CHO cells using [3H]...	11689074
5-hydroxytryptamine receptor 1B	Ki	=	11.0	nM	7.96	Binding affinity against 5-hydroxytryptamine 1B receptor in CHO cells using [3H]...	11689074
5-hydroxytryptamine receptor 2A	Ki	=	18.0	nM	7.75	Binding affinity for 5-hydroxytryptamine 2 receptor of rat cortical membrane usi...	11689074
5-hydroxytryptamine receptor 1A	Ki	=	170.0	nM	6.77	Binding affinity against 5-hydroxytryptamine 1A receptor in HeLa cells was deter...	11689074
D(3) dopamine receptor	Ki	=	300.0	nM	6.52	Binding affinity against dopamine receptor D3 in HEK 293 cells using [3H]spipero...	11689074
5-hydroxytryptamine receptor 7	Ki	=	460.0	nM	6.34	Binding affinity for 5-hydroxytryptamine 7 receptor human cloned receptors in CH...	11689074
D(2) dopamine receptor	Ki	=	1600.0	nM	5.8	Binding affinity against dopamine receptor D2 using [3H]spiperone radioligand in...	11689074
5-hydroxytryptamine receptor 5A	Ki	=	3400.0	nM	5.47	Binding affinity against 5-hydroxytryptamine 5A receptor in HEK 293 cells was de...	11689074

Literature References

PubMed	DOI	Target Context	# Activities
12825922	10.1021/jm030030n	5-hydroxytryptamine receptor 6	1
11689074	10.1021/jm010943m	5-hydroxytryptamine receptor 6	1
11689074	10.1021/jm010943m	5-hydroxytryptamine receptor 1A	1
11689074	10.1021/jm010943m	5-hydroxytryptamine receptor 1B	1
11689074	10.1021/jm010943m	5-hydroxytryptamine receptor 1D	1
11689074	10.1021/jm010943m	5-hydroxytryptamine receptor 1F	1
11689074	10.1021/jm010943m	5-hydroxytryptamine receptor 2A	1
11689074	10.1021/jm010943m	5-hydroxytryptamine receptor 5A	1
11689074	10.1021/jm010943m	5-hydroxytryptamine receptor 7	1
11689074	10.1021/jm010943m	D(2) dopamine receptor	1
11689074	10.1021/jm010943m	D(3) dopamine receptor	1
11689074	10.1021/jm010943m	D(4) dopamine receptor	1
24850589	10.1021/jm5003952	5-hydroxytryptamine receptor 6	1
26099069	10.1021/acs.jmedchem.5b00179	5-hydroxytryptamine receptor 6	1

Data from ChEMBL 36 via Core Engine