Compound Detail

CHEMBL251011

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COc1ccc(COC(CCCCCC(=O)NO)C(=O)Nc2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL251011
Phase	Preclinical
Structure Type	MOL
InChI Key	FQAZXPMITHVSOG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

400.5

MW (Da)

3.68

ALogP

HBA

HBD

96.9

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 16 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 6 CHEMBL1865	IC50	7.7	7.7	20.1	1
Histone deacetylase 1 CHEMBL325	IC50	7.27	7.27	53.4	1
NB-4 CHEMBL614188	IC50	6.92	6.92	120.0	1
Histone deacetylase 3 CHEMBL1829	IC50	6.88	6.88	131.0	1
Histone deacetylase 5 CHEMBL2563	IC50	6.87	6.87	134.0	1
Polyamine deacetylase HDAC10 CHEMBL5103	IC50	6.75	6.75	179.0	1
Histone deacetylase 11 CHEMBL3310	IC50	6.71	6.71	197.0	1
HCT-116 CHEMBL394	IC50	6.66	6.66	220.0	2
Histone deacetylase 9 CHEMBL4145	IC50	6.61	6.61	247.0	1
Histone deacetylase 2 CHEMBL1937	IC50	6.59	6.59	254.0	1
Histone deacetylase 8 CHEMBL3192	IC50	6.48	6.48	331.0	1
Histone deacetylase 7 CHEMBL2716	IC50	6.37	6.37	432.0	1
NCI-H460 CHEMBL396	IC50	6.28	6.28	520.0	2
Histone deacetylase 4 CHEMBL3524	IC50	6.19	6.19	648.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 6	IC50	=	20.1	nM	7.7	Inhibition of human HDAC6 by fluorimetric assay	21073160
Histone deacetylase 1	IC50	=	53.4	nM	7.27	Inhibition of human HDAC1 by fluorimetric assay	21073160
NB-4	IC50	=	120.0	nM	6.92	Growth inhibition of human NB4 cells by SRB assay	17892933
Histone deacetylase 3	IC50	=	131.0	nM	6.88	Inhibition of human HDAC3 by fluorimetric assay	21073160
Histone deacetylase 5	IC50	=	134.0	nM	6.87	Inhibition of human HDAC5 by fluorimetric assay	21073160
Polyamine deacetylase HDAC10	IC50	=	179.0	nM	6.75	Inhibition of human HDAC10 by fluorimetric assay	21073160
Histone deacetylase 11	IC50	=	197.0	nM	6.71	Inhibition of human HDAC11 by fluorimetric assay	21073160
HCT-116	IC50	=	220.0	nM	6.66	Growth inhibition of human HCT116 cells by SRB assay	17892933
HCT-116	IC50	=	220.0	nM	6.66	Growth inhibition of human HCT116 cells after 48 hrs by SRB assay	21073160
Histone deacetylase 9	IC50	=	247.0	nM	6.61	Inhibition of human HDAC9 by fluorimetric assay	21073160
Histone deacetylase 2	IC50	=	254.0	nM	6.59	Inhibition of human HDAC2 by fluorimetric assay	21073160
Histone deacetylase 8	IC50	=	331.0	nM	6.48	Inhibition of human HDAC8 by fluorimetric assay	21073160
Histone deacetylase 7	IC50	=	432.0	nM	6.37	Inhibition of human HDAC7 by fluorimetric assay	21073160
NCI-H460	IC50	=	520.0	nM	6.28	Growth inhibition of human H460 cells by SRB assay	17892933
NCI-H460	IC50	=	520.0	nM	6.28	Growth inhibition of human H460 cells after 48 hrs by SRB assay	21073160
Histone deacetylase 4	IC50	=	648.0	nM	6.19	Inhibition of human HDAC4 by fluorimetric assay	21073160

PubMed	DOI	Target Context	# Activities
21073160	10.1021/jm101092u	Histone deacetylase 4	1
21073160	10.1021/jm101092u	HCT-116	1
21073160	10.1021/jm101092u	NCI-H460	1
21073160	10.1021/jm101092u	Histone deacetylase 11	1
21073160	10.1021/jm101092u	Polyamine deacetylase HDAC10	1
21073160	10.1021/jm101092u	Histone deacetylase 6	1
21073160	10.1021/jm101092u	Histone deacetylase 9	1
21073160	10.1021/jm101092u	Histone deacetylase 7	1
21073160	10.1021/jm101092u	Histone deacetylase 5	1
17892933	10.1016/j.bmcl.2007.09.014	Histone deacetylase 2	1
21073160	10.1021/jm101092u	Histone deacetylase 8	1
21073160	10.1021/jm101092u	Histone deacetylase 3	1
21073160	10.1021/jm101092u	Histone deacetylase 2	1
21073160	10.1021/jm101092u	Histone deacetylase 1	1
17892933	10.1016/j.bmcl.2007.09.014	HCT-116	1
17892933	10.1016/j.bmcl.2007.09.014	NCI-H460	1
17892933	10.1016/j.bmcl.2007.09.014	NB-4	1

Data from ChEMBL 36 via Core Engine