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Compound Detail

CHEMBL5410726

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N#C[Se]CCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)N(CC(F)(F)F)c4ccc(F)cc4)C2O3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5410726
Phase Preclinical
Structure Type MOL
InChI Key IAKXEHAYYCSFHP-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 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.77 6.77 170.0 1
T47D
CHEMBL614361
 IC50 5.57 5.46 2700.0 3
Unchecked
CHEMBL612545
 IC50 5.35 5.35 4480.0 1
MCF-10A
CHEMBL614321
 IC50 4.91 4.91 12230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 170.0 nM 6.77 Antiproliferative activity against ERalpha positive human MCF7 cells assessed as... 37584263
T47D IC50 = 2710.0 nM 5.57 Antiproliferative activity against human T47D cells harboring ERalpha D538G muta... 37584263
T47D IC50 = 2700.0 nM 5.57 Antiproliferative activity against human T47D cells harboring ERalpha Y537S muta... 37584263
Unchecked IC50 = 4480.0 nM 5.35 Antiproliferative activity against human Tamoxifen-resistant LCC2 cells assessed... 37584263
T47D IC50 = 5820.0 nM 5.24 Antiproliferative activity against ERalpha positive human T47D cells assessed as... 37584263
MCF-10A IC50 = 12230.0 nM 4.91 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