Compound Detail

CHEMBL149606

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O=C(CCCCCCN1C(=O)c2ccccc2C1=O)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL149606
Phase	Preclinical
Structure Type	MOL
InChI Key	JYOFQXAIOLYTQD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

290.3

MW (Da)

1.74

ALogP

HBA

HBD

86.7

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.15	7.15	70.8	2
Histone deacetylase 8 CHEMBL3192	IC50	6.99	6.99	103.0	1
Histone deacetylase CHEMBL2093865	IC50	6.45	6.45	357.0	1
Histone deacetylase CHEMBL2095943	IC50	6.45	6.45	357.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	71.4	nM	7.15	Inhibition of HDAC	19136179
Unchecked	IC50	=	70.79	nM	7.15	Inhibition of HDAC	19136179
Histone deacetylase 8	IC50	=	103.0	nM	6.99	Inhibition of Homo sapiens (human) HDAC8	-
Histone deacetylase	IC50	=	357.0	nM	6.45	Inhibitory concentration against rat liver Histone deacetylase	14613312
Histone deacetylase	IC50	=	357.0	nM	6.45	Concentration required to inhibit human Histone deacetylase (HDAC) enzyme by 50%	11831887

PubMed	DOI	Target Context	# Activities
11831887	10.1021/jm015568c	Histone deacetylase	2
19136179	10.1016/j.ejmech.2008.12.008	Unchecked	2
14613312	10.1021/jm0303094	Histone deacetylase	1
-	10.1007/s00044-011-9571-y	Histone deacetylase 8	1

Data from ChEMBL 36 via Core Engine