Compound Detail

CHEMBL261587

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COC(=O)[C@H](Cc1ccc(-c2ccco2)cc1)NC(=O)CCCCCCCC(=O)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL261587
Phase	Preclinical
Structure Type	MOL
InChI Key	WPAAHPAVDCXGMG-IBGZPJMESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

430.5

MW (Da)

3.38

ALogP

HBA

HBD

117.9

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.33	6.33	470.0	1
Histone deacetylase 6 CHEMBL1865	IC50	5.63	5.63	2330.0	1
Histone deacetylase 1 CHEMBL2915	IC50	5.61	5.61	2440.0	1
Histone deacetylase 1 CHEMBL325	IC50	5.01	5.01	9760.0	1
MCF7 CHEMBL387	IC50	4.75	4.75	18000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	470.0	nM	6.33	Inhibition of HDAC6 in rat liver extract	18054239
Histone deacetylase 6	IC50	=	2330.0	nM	5.63	Inhibition of FLAG-tagged HDAC6 expressed in human 293T cells	18054239
Histone deacetylase 1	IC50	=	2440.0	nM	5.61	Inhibition of HDAC1 in rat liver extract	18054239
Histone deacetylase 1	IC50	=	9760.0	nM	5.01	Inhibition of FLAG-tagged HDAC1 expressed in human 293T cells	18054239
MCF7	IC50	=	18000.0	nM	4.75	Cytotoxicity against human MCF7 cells after 48 hrs by One aqueous proliferation ...	18054239

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

Data from ChEMBL 36 via Core Engine