Compound Detail

CHEMBL125745

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NCCc1cccc2c1ccn2S(=O)(=O)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL125745
Phase	Preclinical
Structure Type	MOL
InChI Key	VNWSJGQXBGKBED-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

300.4

MW (Da)

2.38

ALogP

HBA

HBD

65.1

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 8.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	8.62	8.62	2.4	1
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	8.35	8.35	4.5	1
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	8.32	8.32	4.8	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	8.19	8.19	6.5	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	7.54	7.54	29.0	1
5-hydroxytryptamine receptor 1F CHEMBL1805	Ki	7.33	7.33	47.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	6.85	6.85	140.0	1
D(3) dopamine receptor CHEMBL234	Ki	6.03	6.03	940.0	1
5-hydroxytryptamine receptor 5A CHEMBL4655	Ki	5.92	5.92	1200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 6	Ki	=	2.4	nM	8.62	Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 re...	11689074
5-hydroxytryptamine receptor 1D	Ki	=	4.5	nM	8.35	Binding affinity against 5-hydroxytryptamine 1D receptor in CHO cells using [3H]...	11689074
5-hydroxytryptamine receptor 2A	Ki	=	4.8	nM	8.32	Binding affinity for 5-hydroxytryptamine 2 receptor of rat cortical membrane usi...	11689074
5-hydroxytryptamine receptor 1B	Ki	=	6.5	nM	8.19	Binding affinity against 5-hydroxytryptamine 1B receptor in CHO cells using [3H]...	11689074
5-hydroxytryptamine receptor 7	Ki	=	29.0	nM	7.54	Binding affinity for 5-hydroxytryptamine 7 receptor human cloned receptors in CH...	11689074
5-hydroxytryptamine receptor 1F	Ki	=	47.0	nM	7.33	Binding affinity against 5-hydroxytryptamine 1F receptor in CHO cells using [3H]...	11689074
5-hydroxytryptamine receptor 1A	Ki	=	140.0	nM	6.85	Binding affinity against 5-hydroxytryptamine 1A receptor in HeLa cells was deter...	11689074
D(3) dopamine receptor	Ki	=	940.0	nM	6.03	Binding affinity against dopamine receptor D3 in HEK 293 cells using [3H]spipero...	11689074
5-hydroxytryptamine receptor 5A	Ki	=	1200.0	nM	5.92	Binding affinity against 5-hydroxytryptamine 5A receptor in HEK 293 cells was de...	11689074

PubMed	DOI	Target Context	# Activities
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

Data from ChEMBL 36 via Core Engine