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Compound Detail

CHEMBL5418245

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N#C[Se]CCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)N(CC(F)(F)F)c4ccccc4F)C2O3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5418245
Phase Preclinical
Structure Type MOL
InChI Key UBCZFNCFEZWGPP-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

736.6
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H31F4N3O5SSe
MW 736.65

Activity Summary

IC50 8 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 7.25 7.25 56.0 1
MCF7
CHEMBL387
 IC50 7.22 7.22 60.0 1
T47D
CHEMBL614361
 IC50 5.86 5.7433 1370.0 3
Unchecked
CHEMBL612545
 IC50 5.8 5.8 1590.0 1
MDA-MB-231
CHEMBL400
 IC50 5.43 5.43 3750.0 1
MCF-10A
CHEMBL614321
 IC50 4.8 4.8 15840.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 56.0 nM 7.25 Antagonist activity at ERalpha (unknown origin) expressed in HEK293T cells co-ex... 37584263
MCF7 IC50 = 60.0 nM 7.22 Antiproliferative activity against ERalpha positive human MCF7 cells assessed as... 37584263
T47D IC50 = 1370.0 nM 5.86 Antiproliferative activity against human T47D cells harboring ERalpha Y537S muta... 37584263
Unchecked IC50 = 1590.0 nM 5.8 Antiproliferative activity against human Tamoxifen-resistant LCC2 cells assessed... 37584263
T47D IC50 = 1670.0 nM 5.78 Antiproliferative activity against human T47D cells harboring ERalpha D538G muta... 37584263
T47D IC50 = 2560.0 nM 5.59 Antiproliferative activity against ERalpha positive human T47D cells assessed as... 37584263
MDA-MB-231 IC50 = 3750.0 nM 5.43 Antiproliferative activity against ERalpha negative human MDA-MB-231 cells asses... 37584263
MCF-10A IC50 = 15840.0 nM 4.8 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 10
37584263 10.1021/acs.jmedchem.3c00465 Unchecked 7
37584263 10.1021/acs.jmedchem.3c00465 MCF7 5
37584263 10.1021/acs.jmedchem.3c00465 ADMET 5
37584263 10.1021/acs.jmedchem.3c00465 Tubulin 5
37584263 10.1021/acs.jmedchem.3c00465 T47D 3
37584263 10.1021/acs.jmedchem.3c00465 Estrogen receptor beta 1
37584263 10.1021/acs.jmedchem.3c00465 MCF-10A 1
37584263 10.1021/acs.jmedchem.3c00465 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine