Compound Detail

CHEMBL95849

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O=C(/C=C/c1ccc(NS(=O)(=O)c2ccc(Cl)cc2Cl)cc1)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL95849
Phase	Preclinical
Structure Type	MOL
InChI Key	VKEBHJZREIEUDJ-FPYGCLRLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

387.2

MW (Da)

3.31

ALogP

HBA

HBD

95.5

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.52

EC50 1 meas. best 5.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 8 CHEMBL3192	IC50	6.52	6.52	300.0	1
Histone deacetylase 1 CHEMBL325	IC50	6.52	6.52	300.0	2
Unchecked CHEMBL612545	IC50	6.52	6.52	300.0	2
HCT-116 CHEMBL394	EC50	5.4	5.4	4000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	300.0	nM	6.52	In vitro inhibition of partially purified recombinant human Histone deacetylase ...	11597413
Unchecked	IC50	=	300.0	nM	6.52	Inhibition of HDAC	19136179
Unchecked	IC50	=	302.0	nM	6.52	Inhibition of HDAC	19136179
Histone deacetylase 8	IC50	=	300.0	nM	6.52	Inhibition of Homo sapiens (human) HDAC8	-
Histone deacetylase 1	IC50	=	300.0	nM	6.52	Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,00...	-
HCT-116	EC50	=	4000.0	nM	5.4	In vitro antiproliferative activity against human colon cancer HCT 116 cells det...	11597413

PubMed	DOI	Target Context	# Activities
11597413	10.1016/s0960-894x(01)00552-2	Histone deacetylase 1	2
19136179	10.1016/j.ejmech.2008.12.008	Unchecked	2
11597413	10.1016/s0960-894x(01)00552-2	HCT-116	1
-	10.1007/s00044-011-9571-y	Histone deacetylase 8	1

Data from ChEMBL 36 via Core Engine