Compound Detail

CHEMBL13235

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Cn1cc(C(=O)c2ccccc2)cc1CCC(=O)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL13235
Phase	Preclinical
Structure Type	MOL
InChI Key	HVWJGMCMKAILER-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

272.3

MW (Da)

1.69

ALogP

HBA

HBD

71.3

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.43

Ki 1 meas. best 8.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase HD2 CHEMBL4919	Ki	8.36	8.36	4.4	1
Histone deacetylase CHEMBL2093865	IC50	4.43	4.43	36800.0	1
Histone deacetylase HD2 CHEMBL4919	IC50	4.43	4.43	36800.0	3
Unchecked CHEMBL612545	IC50	4.43	4.43	36800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase HD2	Ki	=	4.365	nM	8.36	Experimental anti-HDAC (anti-histone deacetylase) activity of the compound	11405644
Histone deacetylase	IC50	=	36800.0	nM	4.43	Inhibitory concentration against histone deacetylase	14613312
Histone deacetylase HD2	IC50	=	36800.0	nM	4.43	Concentration required for inhibition of histone deacetylase HD2 in vitro.	14971890
Histone deacetylase HD2	IC50	=	37153.52	nM	4.43	Inhibitory concentration against histone deacetylase HD2 enzyme.	14971890
Histone deacetylase HD2	IC50	=	36800.0	nM	4.43	Inhibitory concentration against histone deacetylase activity	11405644
Unchecked	IC50	=	36800.0	nM	4.43	Inhibition of maize HD2 using [3H]acetate-labelled histone as substrate by liqui...	30245394

PubMed	DOI	Target Context	# Activities
14971890	10.1021/jm030990+	Histone deacetylase HD2	3
11405644	10.1021/jm015515v	Histone deacetylase HD2	3
30245394	10.1016/j.ejmech.2018.08.073	Unchecked	2
14613312	10.1021/jm0303094	Histone deacetylase	1

Data from ChEMBL 36 via Core Engine