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Compound Detail

CHEMBL5397917

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

Basic Information

ChEMBL ID CHEMBL5397917
Phase Preclinical
Structure Type MOL
InChI Key UTNOWWFFZVIZCH-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

776.7
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H38F3N3O6SSe
MW 776.74

Activity Summary

IC50 6 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.36 6.36 440.0 1
T47D
CHEMBL614361
 IC50 5.2 4.93 6270.0 3
Unchecked
CHEMBL612545
 IC50 4.99 4.99 10350.0 1
MCF-10A
CHEMBL614321
 IC50 4.42 4.42 38210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 440.0 nM 6.36 Antiproliferative activity against ERalpha positive human MCF7 cells assessed as... 37584263
T47D IC50 = 6270.0 nM 5.2 Antiproliferative activity against human T47D cells harboring ERalpha Y537S muta... 37584263
Unchecked IC50 = 10350.0 nM 4.99 Antiproliferative activity against human Tamoxifen-resistant LCC2 cells assessed... 37584263
T47D IC50 = 12730.0 nM 4.89 Antiproliferative activity against human T47D cells harboring ERalpha D538G muta... 37584263
T47D IC50 = 20180.0 nM 4.7 Antiproliferative activity against ERalpha positive human T47D cells assessed as... 37584263
MCF-10A IC50 = 38210.0 nM 4.42 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