Compound Detail

CHEMBL216147

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O=C(/C=C/c1ccc(CSc2nc(O)cc(-c3ccccc3)n2)cc1)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL216147
Phase	Preclinical
Structure Type	MOL
InChI Key	JRJLZVJTNSSTDP-ZHACJKMWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

379.4

MW (Da)

3.66

ALogP

HBA

HBD

95.3

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase HD2 CHEMBL4919	IC50	7.64	7.64	23.0	1
Histone deacetylase 1 CHEMBL4001	IC50	7.47	7.47	34.0	1
Histone deacetylase HD1B CHEMBL3541	IC50	6.95	6.95	112.0	1
Unchecked CHEMBL612545	IC50	6.91	6.91	122.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase HD2	IC50	=	23.0	nM	7.64	Inhibition of maize HD2	17004718
Histone deacetylase 1	IC50	=	34.0	nM	7.47	Inhibition of mouse HDAC1	17004718
Histone deacetylase HD1B	IC50	=	112.0	nM	6.95	Inhibition of maize HD1B	17004718
Unchecked	IC50	=	122.0	nM	6.91	Inhibition of maize HD1A	17004718

PubMed	DOI	Target Context	# Activities
17004718	10.1021/jm0605536	U-937	7
17004718	10.1021/jm0605536	Histone deacetylase 1	2
17004718	10.1021/jm0605536	Histone deacetylase HD2	1
17004718	10.1021/jm0605536	Unchecked	1
17004718	10.1021/jm0605536	Histone deacetylase HD1B	1
17004718	10.1021/jm0605536	Histone deacetylase 4	1

Data from ChEMBL 36 via Core Engine