Compound Detail

CHEMBL3760115

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1ccc(-c2cc(C(=O)NCCCCCCS)[nH]n2)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3760115
Phase	Preclinical
Structure Type	MOL
InChI Key	KATIKUFCGSOWFA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

363.5

MW (Da)

3.31

ALogP

HBA

HBD

76.2

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 6 CHEMBL1865	IC50	7.25	7.25	56.0	1
Histone deacetylase CHEMBL2093865	IC50	7.25	7.25	56.0	1
Histone deacetylase 1 CHEMBL325	IC50	6.51	6.51	310.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase	IC50	=	56.0	nM	7.25	Inhibition of HDAC in human HeLa cell nuclear extract using Boc-Lys(Ac)-AMC as s...	26814680
Histone deacetylase 6	IC50	=	56.0	nM	7.25	Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincu...	26814680
Histone deacetylase 1	IC50	=	310.0	nM	6.51	Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate preincu...	26814680

PubMed	DOI	Target Context	# Activities
26814680	10.1016/j.ejmech.2016.01.013	Histone deacetylase 1	1
26814680	10.1016/j.ejmech.2016.01.013	Histone deacetylase	1
26814680	10.1016/j.ejmech.2016.01.013	Histone deacetylase 6	1
26814680	10.1016/j.ejmech.2016.01.013	MCF7	1
26814680	10.1016/j.ejmech.2016.01.013	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine