Compound Detail

CHEMBL13168

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Cn1cc(C(=O)c2ccccc2)cc1/C=C/C(=O)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL13168
Phase	Preclinical
Structure Type	MOL
InChI Key	BUPFBXCQRDPWSF-BQYQJAHWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

270.3

MW (Da)

1.77

ALogP

HBA

HBD

71.3

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.42

Ki 3 meas. best 5.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase HD2 CHEMBL4919	Ki	5.64	5.64	2290.9	2
Histone deacetylase 1 CHEMBL4001	Ki	5.53	5.53	2951.2	1
Histone deacetylase CHEMBL2093865	IC50	5.42	5.42	3800.0	1
Histone deacetylase HD2 CHEMBL4919	IC50	5.42	5.42	3800.0	4
Unchecked CHEMBL612545	IC50	5.42	5.42	3800.0	1
Histone deacetylase 1 CHEMBL4001	IC50	5.31	5.31	4900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase HD2	Ki	=	2290.87	nM	5.64	Binding affinity against Histone deacetylase 2 (HD2) in maize, expressed as bind...	11960489
Histone deacetylase HD2	Ki	=	2290.87	nM	5.64	Experimental anti-HDAC (anti-histone deacetylase) activity of the compound	11405644
Histone deacetylase 1	Ki	=	2951.21	nM	5.53	Binding affinity towards HDAC1 (Histone deacetylase 1) in mouse A20 cells, expre...	11960489
Histone deacetylase HD2	IC50	=	3800.0	nM	5.42	In vitro for anti-HD2 (Histone deacetylase 2) activity in maize	11960489
Histone deacetylase	IC50	=	3800.0	nM	5.42	Inhibitory concentration against histone deacetylase	14613312
Histone deacetylase HD2	IC50	=	3800.0	nM	5.42	Concentration required for inhibition of histone deacetylase HD2 in vitro.	14971890
Histone deacetylase HD2	IC50	=	3801.89	nM	5.42	Inhibitory concentration against histone deacetylase HD2 enzyme.	14971890
Histone deacetylase HD2	IC50	=	3800.0	nM	5.42	Inhibitory concentration against histone deacetylase activity	11405644
Unchecked	IC50	=	3800.0	nM	5.42	Inhibition of maize HD2 using [3H]acetate-labelled histone as substrate by liqui...	30245394
Histone deacetylase 1	IC50	=	4900.0	nM	5.31	In vitro for anti-HDAC1 (Histone deacetylase 1) activity in mouse A20 cells	11960489

PubMed	DOI	Target Context	# Activities
14971890	10.1021/jm030990+	Histone deacetylase HD2	3
11405644	10.1021/jm015515v	Histone deacetylase HD2	3
2213836	10.1021/jm00172a026	Vero	2
11960489	10.1021/jm011088+	Histone deacetylase HD2	2
11960489	10.1021/jm011088+	Histone deacetylase 1	2
30245394	10.1016/j.ejmech.2018.08.073	Unchecked	2
2213836	10.1021/jm00172a026	Human alphaherpesvirus 1	1
2213836	10.1021/jm00172a026	Vaccinia virus	1
2213836	10.1021/jm00172a026	African swine fever virus	1
2213836	10.1021/jm00172a026	unidentified adenovirus	1
2213836	10.1021/jm00172a026	Vesicular stomatitis virus	1
14613312	10.1021/jm0303094	Histone deacetylase	1

Data from ChEMBL 36 via Core Engine