Compound Detail

CHEMBL364970

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Cn1cc(/C=C/C(=O)c2cccc(Br)c2)cc1/C=C/C(=O)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL364970
Phase	Preclinical
Structure Type	MOL
InChI Key	SJJGSZWKXVOSHP-KQQUZDAGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

375.2

MW (Da)

3.20

ALogP

HBA

HBD

71.3

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase HD1B CHEMBL3541	IC50	6.32	6.32	480.0	1
Unchecked CHEMBL612545	IC50	5.96	5.8533	1100.0	3
Histone deacetylase HD2 CHEMBL4919	IC50	5.68	5.68	2100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase HD1B	IC50	=	480.0	nM	6.32	Inhibition of maize histone deacetylase 1B	17698257
Unchecked	IC50	=	1100.0	nM	5.96	Inhibitory concentration against maize histone deacetylase 1-B (class I HDAC)	15857140
Unchecked	IC50	=	1600.0	nM	5.8	Inhibitory concentration against maize histone deacetylase 1-A (class IIa HDAC)	15857140
Unchecked	IC50	=	1600.0	nM	5.8	Inhibition of maize histone deacetylase 1A	17698257
Histone deacetylase HD2	IC50	=	2100.0	nM	5.68	Inhibitory concentration against maize histone deacetylase 2	15857140

PubMed	DOI	Target Context	# Activities
15857140	10.1021/jm049002a	Histone deacetylase HD2	2
15857140	10.1021/jm049002a	Unchecked	2
17698257	10.1016/j.ejmech.2007.05.004	Unchecked	2
17698257	10.1016/j.ejmech.2007.05.004	Histone deacetylase HD1B	1

Data from ChEMBL 36 via Core Engine