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Compound Detail

CHEMBL5404844

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COc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCC[Se]C#N)cc2)=C3c2ccc(O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5404844
Phase Preclinical
Structure Type MOL
InChI Key LLOQRUZZFAXGEJ-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

748.7
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H34F3N3O6SSe
MW 748.68

Activity Summary

IC50 6 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.6 6.6 250.0 1
T47D
CHEMBL614361
 IC50 5.51 5.3967 3060.0 3
Unchecked
CHEMBL612545
 IC50 5.43 5.43 3730.0 1
MCF-10A
CHEMBL614321
 IC50 4.43 4.43 36690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 250.0 nM 6.6 Antiproliferative activity against ERalpha positive human MCF7 cells assessed as... 37584263
T47D IC50 = 3060.0 nM 5.51 Antiproliferative activity against human T47D cells harboring ERalpha Y537S muta... 37584263
Unchecked IC50 = 3730.0 nM 5.43 Antiproliferative activity against human Tamoxifen-resistant LCC2 cells assessed... 37584263
T47D IC50 = 3960.0 nM 5.4 Antiproliferative activity against human T47D cells harboring ERalpha D538G muta... 37584263
T47D IC50 = 5300.0 nM 5.28 Antiproliferative activity against ERalpha positive human T47D cells assessed as... 37584263
MCF-10A IC50 = 36690.0 nM 4.43 Cytotoxicity against human MCF-10A cells assessed as inhibition of cell prolifer... 37584263

Literature References

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