Compound Detail

CHEMBL1631910

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O=C(CCCCCC1OCCCCCOc2ccccc2NC1=O)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1631910
Phase	Preclinical
Structure Type	MOL
InChI Key	LOHSCPHJUJZDDV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

364.4

MW (Da)

3.03

ALogP

HBA

HBD

96.9

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 13 meas. best 7.81

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 6 CHEMBL1865	IC50	7.81	7.81	15.6	1
Histone deacetylase 3 CHEMBL1829	IC50	6.43	6.43	369.0	1
Histone deacetylase 8 CHEMBL3192	IC50	6.19	6.19	643.0	1
HCT-116 CHEMBL394	IC50	6.16	6.16	690.0	1
Histone deacetylase 1 CHEMBL325	IC50	6.02	6.02	949.0	1
Histone deacetylase 11 CHEMBL3310	IC50	5.92	5.92	1210.0	1
Histone deacetylase 5 CHEMBL2563	IC50	5.87	5.87	1340.0	1
Polyamine deacetylase HDAC10 CHEMBL5103	IC50	5.82	5.82	1530.0	1
Histone deacetylase 7 CHEMBL2716	IC50	5.76	5.76	1720.0	1
Histone deacetylase 9 CHEMBL4145	IC50	5.72	5.72	1900.0	1
Histone deacetylase 2 CHEMBL1937	IC50	5.71	5.71	1930.0	1
NCI-H460 CHEMBL396	IC50	5.7	5.7	2000.0	1
Histone deacetylase 4 CHEMBL3524	IC50	5.59	5.59	2580.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 6	IC50	=	15.6	nM	7.81	Inhibition of human HDAC6 by fluorimetric assay	21073160
Histone deacetylase 3	IC50	=	369.0	nM	6.43	Inhibition of human HDAC3 by fluorimetric assay	21073160
Histone deacetylase 8	IC50	=	643.0	nM	6.19	Inhibition of human HDAC8 by fluorimetric assay	21073160
HCT-116	IC50	=	690.0	nM	6.16	Growth inhibition of human HCT116 cells after 48 hrs by SRB assay	21073160
Histone deacetylase 1	IC50	=	949.0	nM	6.02	Inhibition of human HDAC1 by fluorimetric assay	21073160
Histone deacetylase 11	IC50	=	1210.0	nM	5.92	Inhibition of human HDAC11 by fluorimetric assay	21073160
Histone deacetylase 5	IC50	=	1340.0	nM	5.87	Inhibition of human HDAC5 by fluorimetric assay	21073160
Polyamine deacetylase HDAC10	IC50	=	1530.0	nM	5.82	Inhibition of human HDAC10 by fluorimetric assay	21073160
Histone deacetylase 7	IC50	=	1720.0	nM	5.76	Inhibition of human HDAC7 by fluorimetric assay	21073160
Histone deacetylase 9	IC50	=	1900.0	nM	5.72	Inhibition of human HDAC9 by fluorimetric assay	21073160
Histone deacetylase 2	IC50	=	1930.0	nM	5.71	Inhibition of human HDAC2 by fluorimetric assay	21073160
NCI-H460	IC50	=	2000.0	nM	5.7	Growth inhibition of human H460 cells after 48 hrs by SRB assay	21073160
Histone deacetylase 4	IC50	=	2580.0	nM	5.59	Inhibition of human HDAC4 by fluorimetric assay	21073160

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

Data from ChEMBL 36 via Core Engine