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Compound Detail

CHEMBL5440300

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N#C[Se]CCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccccc4C(F)(F)F)C2O3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5440300
Phase Preclinical
Structure Type MOL
InChI Key KGLRQNIQCUBCOM-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

705.6
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H29F3N2O6SSe
MW 705.61

Activity Summary

IC50 3 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.46 6.46 350.0 1
T47D
CHEMBL614361
 IC50 5.75 5.75 1770.0 1
MCF-10A
CHEMBL614321
 IC50 4.89 4.89 12930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 350.0 nM 6.46 Antiproliferative activity against ERalpha positive human MCF7 cells assessed as... 37584263
T47D IC50 = 1770.0 nM 5.75 Antiproliferative activity against ERalpha positive human T47D cells assessed as... 37584263
MCF-10A IC50 = 12930.0 nM 4.89 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 Estrogen receptor 1
37584263 10.1021/acs.jmedchem.3c00465 Estrogen receptor beta 1
37584263 10.1021/acs.jmedchem.3c00465 Unchecked 1
37584263 10.1021/acs.jmedchem.3c00465 MCF7 1
37584263 10.1021/acs.jmedchem.3c00465 T47D 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