Compound Detail

CHEMBL112234

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O=C(CCCCCCS)Nc1cnc2ccccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL112234
Phase	Preclinical
Structure Type	MOL
InChI Key	XAFIWTHVBLRJFM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

288.4

MW (Da)

4.05

ALogP

HBA

HBD

42.0

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase CHEMBL2093865	IC50	7.14	7.14	72.0	4
Unchecked CHEMBL612545	IC50	7.14	7.14	72.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase	IC50	=	72.0	nM	7.14	In vitro inhibitory activity against human histone deacetylase (HDAC) using HeLa...	15149697
Histone deacetylase	IC50	=	72.0	nM	7.14	Inhibitory concentration against human histone deacetylase	15715470
Unchecked	IC50	=	72.0	nM	7.14	Inhibition of HDAC	18247554
Histone deacetylase	IC50	=	72.0	nM	7.14	Inhibition of HDAC in human HeLa cells	20223566
Histone deacetylase	IC50	=	72.0	nM	7.14	Inhibition of HDAC (unknown origin)	34052677

PubMed	DOI	Target Context	# Activities
15149697	10.1016/j.bmcl.2004.03.063	Histone deacetylase	1
15715470	10.1021/jm049207j	Histone deacetylase	1
18247554	10.1021/jm7011408	Unchecked	1
20223566	10.1016/j.ejmech.2010.02.030	Histone deacetylase	1
34052677	10.1016/j.ejmech.2021.113555	Histone deacetylase	1

Data from ChEMBL 36 via Core Engine