Compound Detail

CHEMBL264926

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL264926
Phase	Preclinical
Structure Type	MOL
InChI Key	RGOMEOHDDSNIEF-FQEVSTJZSA-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 10 meas. best 6.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.09	6.09	810.0	1
Histone deacetylase 6 CHEMBL1865	IC50	5.75	5.75	1770.0	1
Jurkat CHEMBL397	IC50	5.55	5.55	2800.0	1
Histone deacetylase 1 CHEMBL2915	IC50	5.52	5.52	3010.0	1
PC-3 CHEMBL390	IC50	5.0	5.0	10000.0	1
HeLa CHEMBL399	IC50	5.0	5.0	10000.0	1
MCF7 CHEMBL387	IC50	4.77	4.77	17000.0	1
Histone deacetylase 1 CHEMBL325	IC50	4.72	4.72	19190.0	1
MCF-10A CHEMBL614321	IC50	4.5	4.5	32000.0	1
SQ20B CHEMBL614939	IC50	4.43	4.43	37000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	810.0	nM	6.09	Inhibition of HDAC6 in rat liver extract	18054239
Histone deacetylase 6	IC50	=	1770.0	nM	5.75	Inhibition of FLAG-tagged HDAC6 expressed in human 293T cells	18054239
Jurkat	IC50	=	2800.0	nM	5.55	Cytotoxicity against human Jurkat cells after 48 hrs by One aqueous proliferatio...	18054239
Histone deacetylase 1	IC50	=	3010.0	nM	5.52	Inhibition of HDAC1 in rat liver extract	18054239
HeLa	IC50	=	10000.0	nM	5.0	Cytotoxicity against human HeLa cells after 48 hrs by One aqueous proliferation ...	18054239
PC-3	IC50	=	10000.0	nM	5.0	Cytotoxicity against human PC3 cells after 48 hrs by One aqueous proliferation a...	18054239
MCF7	IC50	=	17000.0	nM	4.77	Cytotoxicity against human MCF7 cells after 48 hrs by One aqueous proliferation ...	18054239
Histone deacetylase 1	IC50	=	19190.0	nM	4.72	Inhibition of FLAG-tagged HDAC1 expressed in human 293T cells	18054239
MCF-10A	IC50	=	32000.0	nM	4.5	Cytotoxicity against human MCF10A cells after 48 hrs by One aqueous proliferatio...	18054239
SQ20B	IC50	=	37000.0	nM	4.43	Cytotoxicity against human SQ20B 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	2
18054239	10.1016/j.bmc.2007.10.092	MCF7	1
18054239	10.1016/j.bmc.2007.10.092	SQ20B	1
18054239	10.1016/j.bmc.2007.10.092	HeLa	1
18054239	10.1016/j.bmc.2007.10.092	Jurkat	1
18054239	10.1016/j.bmc.2007.10.092	MCF-10A	1
18054239	10.1016/j.bmc.2007.10.092	PC-3	1

Data from ChEMBL 36 via Core Engine