Compound Detail

CHEMBL261492

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL261492
Phase	Preclinical
Structure Type	MOL
InChI Key	BKOVMQQMYVHKLB-SFHVURJKSA-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 10 meas. best 6.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Jurkat CHEMBL397	IC50	6.4	6.4	400.0	1
Histone deacetylase 1 CHEMBL2915	IC50	6.24	6.24	570.0	1
Unchecked CHEMBL612545	IC50	6.24	6.24	580.0	1
PC-3 CHEMBL390	IC50	5.75	5.75	1800.0	1
HeLa CHEMBL399	IC50	5.52	5.52	3000.0	1
MCF7 CHEMBL387	IC50	5.4	5.4	4000.0	1
Histone deacetylase 1 CHEMBL325	IC50	5.29	5.29	5070.0	1
SQ20B CHEMBL614939	IC50	5.22	5.22	6000.0	1
MCF-10A CHEMBL614321	IC50	5.1	5.1	8000.0	1
Histone deacetylase 6 CHEMBL1865	IC50	5.0	5.0	9990.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Jurkat	IC50	=	400.0	nM	6.4	Cytotoxicity against human Jurkat cells after 48 hrs by One aqueous proliferatio...	18054239
Histone deacetylase 1	IC50	=	570.0	nM	6.24	Inhibition of HDAC1 in rat liver extract	18054239
Unchecked	IC50	=	580.0	nM	6.24	Inhibition of HDAC6 in rat liver extract	18054239
PC-3	IC50	=	1800.0	nM	5.75	Cytotoxicity against human PC3 cells after 48 hrs by One aqueous proliferation a...	18054239
HeLa	IC50	=	3000.0	nM	5.52	Cytotoxicity against human HeLa cells after 48 hrs by One aqueous proliferation ...	18054239
MCF7	IC50	=	4000.0	nM	5.4	Cytotoxicity against human MCF7 cells after 48 hrs by One aqueous proliferation ...	18054239
Histone deacetylase 1	IC50	=	5070.0	nM	5.29	Inhibition of FLAG-tagged HDAC1 expressed in human 293T cells	18054239
SQ20B	IC50	=	6000.0	nM	5.22	Cytotoxicity against human SQ20B cells after 48 hrs by One aqueous proliferation...	18054239
MCF-10A	IC50	=	8000.0	nM	5.1	Cytotoxicity against human MCF10A cells after 48 hrs by One aqueous proliferatio...	18054239
Histone deacetylase 6	IC50	=	9990.0	nM	5.0	Inhibition of FLAG-tagged HDAC6 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
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