Compound Detail

CHEMBL259708

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COC(=O)[C@H](Cc1ccc(-c2ccsc2)cc1)NC(=O)CCCCCCC(=O)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL259708
Phase	Preclinical
Structure Type	MOL
InChI Key	GAYTZMWKLZIXTB-IBGZPJMESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

432.5

MW (Da)

3.46

ALogP

HBA

HBD

104.7

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.3	6.3	500.0	1
Histone deacetylase 1 CHEMBL2915	IC50	6.23	6.23	590.0	1
MCF7 CHEMBL387	IC50	5.82	5.82	1500.0	1
Histone deacetylase 1 CHEMBL325	IC50	5.48	5.48	3340.0	1
Histone deacetylase 6 CHEMBL1865	IC50	5.4	5.4	4020.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	500.0	nM	6.3	Inhibition of HDAC6 in rat liver extract	18054239
Histone deacetylase 1	IC50	=	590.0	nM	6.23	Inhibition of HDAC1 in rat liver extract	18054239
MCF7	IC50	=	1500.0	nM	5.82	Cytotoxicity against human MCF7 cells after 48 hrs by One aqueous proliferation ...	18054239
Histone deacetylase 1	IC50	=	3340.0	nM	5.48	Inhibition of FLAG-tagged HDAC1 expressed in human 293T cells	18054239
Histone deacetylase 6	IC50	=	4020.0	nM	5.4	Inhibition of FLAG-tagged HDAC6 expressed in human 293T cells	18054239

PubMed	DOI	Target Context	# Activities
18054239	10.1016/j.bmc.2007.10.092	Histone deacetylase 1	3
18054239	10.1016/j.bmc.2007.10.092	Unchecked	3
18054239	10.1016/j.bmc.2007.10.092	Histone deacetylase 6	2
18054239	10.1016/j.bmc.2007.10.092	MCF7	1

Data from ChEMBL 36 via Core Engine