Compound Detail

CHEMBL353658

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COc1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL353658
Phase	Preclinical
Structure Type	MOL
InChI Key	NWKORADIVJOWGD-OVCLIPMQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

423.5

MW (Da)

3.73

ALogP

HBA

HBD

110.5

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 6.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	6.0	5.82	1000.0	2
NCI-H446 CHEMBL612440	IC50	5.7	5.7	2000.0	1
HCT-116 CHEMBL394	IC50	5.6	5.6	2500.0	1
SW48 CHEMBL614055	IC50	5.4	5.4	4000.0	1
DU-145 CHEMBL613508	IC50	5.3	5.3	5000.0	1
MDA-MB-231 CHEMBL400	IC50	5.22	5.22	6000.0	1
MCF7 CHEMBL387	IC50	5.1	5.1	8000.0	1
T-24 CHEMBL614774	IC50	5.1	5.1	8000.0	1
A549 CHEMBL392	IC50	5.0	5.0	10000.0	1
HMEC CHEMBL614734	IC50	4.42	4.42	38000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	1000.0	nM	6.0	Inhibitory activity on partially purified recombinant human Histone deacetylase ...	12593661
NCI-H446	IC50	=	2000.0	nM	5.7	Inhibitory concentration against lung H446 cell line	12593661
Histone deacetylase 1	IC50	=	2300.0	nM	5.64	Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,00...	-
HCT-116	IC50	=	2500.0	nM	5.6	Inhibitory concentration against colon HCT116 cell line	12593661
SW48	IC50	=	4000.0	nM	5.4	Inhibitory concentration against colon SW48 cell line	12593661
DU-145	IC50	=	5000.0	nM	5.3	Inhibitory concentration against prostate DU145 cell line	12593661
MDA-MB-231	IC50	=	6000.0	nM	5.22	Inhibitory concentration against breast MDA-MB-231 cell line	12593661
T-24	IC50	=	8000.0	nM	5.1	Inhibitory concentration against bladder T24 cell line	12593661
MCF7	IC50	=	8000.0	nM	5.1	Inhibitory concentration against breast MCF-7 cell line	12593661
A549	IC50	=	10000.0	nM	5.0	Inhibitory concentration against lung A549 cell line	12593661
HMEC	IC50	=	38000.0	nM	4.42	Inhibitory concentration against normal epithelial HMEC cell line	12593661

PubMed	DOI	Target Context	# Activities
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	A549	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	HMEC	1

Data from ChEMBL 36 via Core Engine