Compound Detail

CHEMBL409860

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COC(=O)[C@H](Cc1ccc(-c2cccs2)cc1)NC(=O)CCCCCCCC(=O)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL409860
Phase	Preclinical
Structure Type	MOL
InChI Key	JHVTWDAEILLVIX-IBGZPJMESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

446.6

MW (Da)

3.85

ALogP

HBA

HBD

104.7

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.08	6.08	840.0	1
Histone deacetylase 1 CHEMBL2915	IC50	5.59	5.59	2550.0	1
MCF7 CHEMBL387	IC50	5.4	5.4	4000.0	1
Histone deacetylase 6 CHEMBL1865	IC50	5.39	5.39	4090.0	1
Histone deacetylase 1 CHEMBL325	IC50	4.78	4.78	16750.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	840.0	nM	6.08	Inhibition of HDAC6 in rat liver extract	18054239
Histone deacetylase 1	IC50	=	2550.0	nM	5.59	Inhibition of HDAC1 in rat liver extract	18054239
MCF7	IC50	=	4000.0	nM	5.4	Cytotoxicity against human MCF7 cells after 48 hrs by One aqueous proliferation ...	18054239
Histone deacetylase 6	IC50	=	4090.0	nM	5.39	Inhibition of FLAG-tagged HDAC6 expressed in human 293T cells	18054239
Histone deacetylase 1	IC50	=	16750.0	nM	4.78	Inhibition of FLAG-tagged HDAC1 expressed in human 293T cells	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