Compound Detail

CHEMBL1077183

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N#C[Se]CCCCCC(=O)Nc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1077183
Phase	Preclinical
Structure Type	MOL
InChI Key	KUEQWBIGMIIMRB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

295.2

MW (Da)

First in Class Prodrug

Molecular Formula	C13H16N2OSe
MW	295.24

IC50 13 meas. best 8.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase CHEMBL2093865	IC50	8.05	8.05	8.9	1
NCI-H23 CHEMBL614997	IC50	6.57	6.57	271.0	1
MDA-MB-231 CHEMBL400	IC50	6.44	6.44	360.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.35	6.35	449.0	1
A549 CHEMBL392	IC50	6.18	6.18	653.0	1
NCI-H522 CHEMBL614387	IC50	6.11	6.11	779.0	1
NCI-H1299 CHEMBL612255	IC50	6.04	6.04	923.0	1
NCI-H2126 CHEMBL2366160	IC50	6.03	6.03	928.0	1
NCI-H226 CHEMBL614740	IC50	5.98	5.98	1050.0	1
NCI-H460 CHEMBL396	IC50	5.83	5.83	1461.0	1
MCF-10A CHEMBL614321	IC50	5.65	5.65	2260.0	1
MCF7 CHEMBL387	IC50	5.45	5.45	3540.0	1
T47D CHEMBL614361	IC50	5.37	5.37	4280.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase	IC50	=	8.9	nM	8.05	Inhibition of human HDAC in human HeLa cell nuclear extract after 15 mins by col...	20167479
NCI-H23	IC50	=	271.0	nM	6.57	Cytotoxicity against human NCI-H23 by SRB assay	20855208
MDA-MB-231	IC50	=	360.0	nM	6.44	Antiproliferative activity against ERalpha negative human MDA-MB-231 cells asses...	37584263
NON-PROTEIN TARGET	IC50	=	449.0	nM	6.35	Cytotoxicity against human H441 by SRB assay	20855208
A549	IC50	=	653.0	nM	6.18	Cytotoxicity against human A549 cells by SRB assay	20855208
NCI-H522	IC50	=	779.0	nM	6.11	Cytotoxicity against human NCI-H522 by SRB assay	20855208
NCI-H1299	IC50	=	923.0	nM	6.04	Cytotoxicity against human NCI-H1299 by SRB assay	20855208
NCI-H2126	IC50	=	928.0	nM	6.03	Cytotoxicity against human NCI-H2126 by SRB assay	20855208
NCI-H226	IC50	=	1050.0	nM	5.98	Cytotoxicity against human NCI-H226 by SRB assay	20855208
NCI-H460	IC50	=	1461.0	nM	5.83	Cytotoxicity against human NCI-H460 by SRB assay	20855208
MCF-10A	IC50	=	2260.0	nM	5.65	Cytotoxicity against human MCF-10A cells assessed as inhibition of cell prolifer...	37584263
MCF7	IC50	=	3540.0	nM	5.45	Antiproliferative activity against ERalpha positive human MCF7 cells assessed as...	37584263
T47D	IC50	=	4280.0	nM	5.37	Antiproliferative activity against ERalpha positive human T47D cells assessed as...	37584263

PubMed	DOI	Target Context	# Activities
20855208	10.1016/j.bmcl.2010.08.113	A549	3
37584263	10.1021/acs.jmedchem.3c00465	Estrogen receptor	2
20167479	10.1016/j.bmcl.2009.07.068	Histone deacetylase	2
20855208	10.1016/j.bmcl.2010.08.113	Unchecked	1
37584263	10.1021/acs.jmedchem.3c00465	Tubulin	1
37584263	10.1021/acs.jmedchem.3c00465	ADMET	1
37584263	10.1021/acs.jmedchem.3c00465	MCF-10A	1
37584263	10.1021/acs.jmedchem.3c00465	T47D	1
37584263	10.1021/acs.jmedchem.3c00465	MCF7	1
37584263	10.1021/acs.jmedchem.3c00465	Unchecked	1
37584263	10.1021/acs.jmedchem.3c00465	Estrogen receptor beta	1
34217061	10.1016/j.ejmech.2021.113621	WM-115	1
20855208	10.1016/j.bmcl.2010.08.113	RAC-alpha serine/threonine-protein kinase	1
20855208	10.1016/j.bmcl.2010.08.113	NON-PROTEIN TARGET	1
20855208	10.1016/j.bmcl.2010.08.113	NCI-H23	1
20855208	10.1016/j.bmcl.2010.08.113	NCI-H522	1
20855208	10.1016/j.bmcl.2010.08.113	NCI-H460	1
20855208	10.1016/j.bmcl.2010.08.113	NCI-H226	1
20855208	10.1016/j.bmcl.2010.08.113	NCI-H1299	1
20855208	10.1016/j.bmcl.2010.08.113	NCI-H2126	1

Data from ChEMBL 36 via Core Engine