Compound Detail

CHEMBL5431315

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CCN(c1ccc(OC)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCC[Se]C#N)cc1)=C2c1ccc(O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5431315
Phase	Preclinical
Structure Type	MOL
InChI Key	NOQSIVGWYFTFIS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

666.7

MW (Da)

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Molecular Formula	C32H33N3O6SSe
MW	666.66

IC50 5 meas. best 5.79

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.79	5.79	1630.0	1
T47D CHEMBL614361	IC50	5.17	5.1167	6690.0	3
Unchecked CHEMBL612545	IC50	4.76	4.76	17440.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	1630.0	nM	5.79	Antiproliferative activity against ERalpha positive human MCF7 cells assessed as...	37584263
T47D	IC50	=	6690.0	nM	5.17	Antiproliferative activity against human T47D cells harboring ERalpha Y537S muta...	37584263
T47D	IC50	=	7440.0	nM	5.13	Antiproliferative activity against ERalpha positive human T47D cells assessed as...	37584263
T47D	IC50	=	8970.0	nM	5.05	Antiproliferative activity against human T47D cells harboring ERalpha D538G muta...	37584263
Unchecked	IC50	=	17440.0	nM	4.76	Antiproliferative activity against human Tamoxifen-resistant LCC2 cells assessed...	37584263

PubMed	DOI	Target Context	# Activities
37584263	10.1021/acs.jmedchem.3c00465	T47D	3
37584263	10.1021/acs.jmedchem.3c00465	Estrogen receptor	2
37584263	10.1021/acs.jmedchem.3c00465	Unchecked	2
37584263	10.1021/acs.jmedchem.3c00465	Estrogen receptor beta	1
37584263	10.1021/acs.jmedchem.3c00465	MCF7	1
37584263	10.1021/acs.jmedchem.3c00465	MCF-10A	1
37584263	10.1021/acs.jmedchem.3c00465	ADMET	1

Data from ChEMBL 36 via Core Engine