Compound Detail

CHEMBL147506

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COc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)NO)cc2)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL147506
Phase	Preclinical
Structure Type	MOL
InChI Key	IMQKXTRDVUWCMO-BJMVGYQFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

378.4

MW (Da)

2.02

ALogP

HBA

HBD

114.0

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 13 meas. best 7.3

EC50 1 meas. best 6.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	7.3	7.2733	50.0	3
NCI-H446 CHEMBL612440	IC50	6.46	6.46	350.0	1
MDA-MB-231 CHEMBL400	IC50	6.4	6.4	400.0	1
MCF7 CHEMBL387	IC50	6.16	6.16	700.0	1
SW48 CHEMBL614055	IC50	6.16	6.16	700.0	1
HCT-116 CHEMBL394	IC50	6.1	6.1	800.0	1
Histone deacetylase 4 CHEMBL3524	EC50	6.0	6.0	1000.0	1
DU-145 CHEMBL613508	IC50	6.0	6.0	1000.0	1
T-24 CHEMBL614774	IC50	6.0	6.0	1000.0	1
A549 CHEMBL392	IC50	5.82	5.82	1500.0	1
Fibroblast MRHF cell line CHEMBL614496	IC50	5.52	5.52	3000.0	1
HMEC CHEMBL614734	IC50	4.8	4.8	16000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	50.0	nM	7.3	Inhibitory concentration against human Histone deacetylase 1	14613312
Histone deacetylase 1	IC50	=	50.0	nM	7.3	Inhibitory activity on partially purified recombinant human Histone deacetylase ...	12593661
Histone deacetylase 1	IC50	=	60.0	nM	7.22	Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,00...	-
NCI-H446	IC50	=	350.0	nM	6.46	Inhibitory concentration against lung H446 cell line	12593661
MDA-MB-231	IC50	=	400.0	nM	6.4	Inhibitory concentration against breast MDA-MB-231 cell line	12593661
SW48	IC50	=	700.0	nM	6.16	Inhibitory concentration against colon SW48 cell line	12593661
MCF7	IC50	=	700.0	nM	6.16	Inhibitory concentration against breast MCF-7 cell line	12593661
HCT-116	IC50	=	800.0	nM	6.1	Inhibitory concentration against colon HCT116 cell line	12593661
Histone deacetylase 4	EC50	=	1000.0	nM	6.0	Inhibition of acetylation of histone-4 in human T-24 cancer cells	14613312
T-24	IC50	=	1000.0	nM	6.0	Inhibitory concentration against bladder T24 cell line	12593661
DU-145	IC50	=	1000.0	nM	6.0	Inhibitory concentration against prostate DU145 cell line	12593661
A549	IC50	=	1500.0	nM	5.82	Inhibitory concentration against lung A549 cell line	12593661
Fibroblast MRHF cell line	IC50	=	3000.0	nM	5.52	Inhibitory concentration against normal fibroblast MRHF cell line	12593661
HMEC	IC50	=	16000.0	nM	4.8	Inhibitory concentration against normal epithelial HMEC cell line	12593661

PubMed	DOI	Target Context	# Activities
12593661	10.1021/jm020377a	A549	2
14613312	10.1021/jm0303094	Histone deacetylase 1	1
14613312	10.1021/jm0303094	Histone deacetylase 4	1
12593661	10.1021/jm020377a	Histone deacetylase 1	1
12593661	10.1021/jm020377a	Unchecked	1
12593661	10.1021/jm020377a	T-24	1
12593661	10.1021/jm020377a	HCT-116	1
12593661	10.1021/jm020377a	SW48	1
12593661	10.1021/jm020377a	NCI-H446	1
12593661	10.1021/jm020377a	DU-145	1
12593661	10.1021/jm020377a	MDA-MB-231	1
12593661	10.1021/jm020377a	MCF7	1
12593661	10.1021/jm020377a	Fibroblast MRHF cell line	1
12593661	10.1021/jm020377a	HMEC	1

Data from ChEMBL 36 via Core Engine