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Compound Detail

CHEMBL5397595

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N#C[Se]CCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)N(CC(F)(F)F)c4cccc(F)c4)C2O3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5397595
Phase Preclinical
Structure Type MOL
InChI Key FIBCJKQCDSMPEI-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
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 6 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.51 6.51 310.0 1
Unchecked
CHEMBL612545
 IC50 5.71 5.71 1970.0 1
T47D
CHEMBL614361
 IC50 5.54 5.5167 2860.0 3
MCF-10A
CHEMBL614321
 IC50 5.32 5.32 4740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 310.0 nM 6.51 Antiproliferative activity against ERalpha positive human MCF7 cells assessed as... 37584263
Unchecked IC50 = 1970.0 nM 5.71 Antiproliferative activity against human Tamoxifen-resistant LCC2 cells assessed... 37584263
T47D IC50 = 2870.0 nM 5.54 Antiproliferative activity against ERalpha positive human T47D cells assessed as... 37584263
T47D IC50 = 2860.0 nM 5.54 Antiproliferative activity against human T47D cells harboring ERalpha D538G muta... 37584263
T47D IC50 = 3380.0 nM 5.47 Antiproliferative activity against human T47D cells harboring ERalpha Y537S muta... 37584263
MCF-10A IC50 = 4740.0 nM 5.32 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