Compound Detail

CHEMBL192199

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COc1cccc(C(=O)/C=C/c2cc(/C=C/C(=O)NO)n(C)c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL192199
Phase	Preclinical
Structure Type	MOL
InChI Key	RHXILNXFMGUMGY-CDJQDVQCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

326.4

MW (Da)

2.45

ALogP

HBA

HBD

80.6

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.41	6.3467	390.0	3
Histone deacetylase HD2 CHEMBL4919	IC50	6.27	6.27	540.0	1
Histone deacetylase HD1B CHEMBL3541	IC50	6.22	6.22	600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	390.0	nM	6.41	Inhibitory concentration against maize histone deacetylase 1-A (class IIa HDAC)	15857140
Unchecked	IC50	=	390.0	nM	6.41	Inhibition of maize histone deacetylase 1A	17698257
Histone deacetylase HD2	IC50	=	540.0	nM	6.27	Inhibitory concentration against maize histone deacetylase 2	15857140
Unchecked	IC50	=	600.0	nM	6.22	Inhibitory concentration against maize histone deacetylase 1-B (class I HDAC)	15857140
Histone deacetylase HD1B	IC50	=	600.0	nM	6.22	Inhibition of maize histone deacetylase 1B	17698257

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