Compound Detail

CHEMBL201131

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O=C(CCCCCC[S+]([O-])c1ccc(Cl)cc1)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL201131
Phase	Preclinical
Structure Type	MOL
InChI Key	SHQNYGFWQZNGED-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

303.8

MW (Da)

2.90

ALogP

HBA

HBD

72.4

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase CHEMBL2093865	IC50	6.42	6.0067	380.0	3
Histone deacetylase CHEMBL2095943	IC50	6.42	6.42	380.0	1
CCRF-CEM CHEMBL382	IC50	4.91	4.91	12300.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase	IC50	=	380.0	nM	6.42	Inhibition of HDAC in rat liver homogenate	16420064
Histone deacetylase	IC50	=	380.0	nM	6.42	Inhibition of human liver HDAC	18247554
Histone deacetylase	IC50	=	1600.0	nM	5.8	Inhibition of HDAC in human leukemic CEM cells	16420064
Histone deacetylase	IC50	=	1600.0	nM	5.8	Inhibition of HDAC in human CEM cells	18247554
CCRF-CEM	IC50	=	12300.0	nM	4.91	Inhibition of human leukemic CEM cell viability	16420064
CCRF-CEM	IC50	=	12300.0	nM	4.91	Inhibition of human CEM cells assessed as viability	18247554

PubMed	DOI	Target Context	# Activities
16420064	10.1021/jm051010j	Histone deacetylase	2
18247554	10.1021/jm7011408	Histone deacetylase	2
16420064	10.1021/jm051010j	CCRF-CEM	1
18247554	10.1021/jm7011408	CCRF-CEM	1

Data from ChEMBL 36 via Core Engine