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Compound Detail

CHEMBL5425664

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N#C[Se]CCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccccc4F)C2O3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5425664
Phase Preclinical
Structure Type MOL
InChI Key KAZIHHFXJZSVSJ-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

655.6
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H29FN2O6SSe
MW 655.61

Activity Summary

IC50 8 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.55 6.55 280.0 1
T47D
CHEMBL614361
 IC50 6.07 5.9033 850.0 3
Estrogen receptor
CHEMBL206
 IC50 6.0 6.0 1010.0 1
MDA-MB-231
CHEMBL400
 IC50 5.47 5.47 3400.0 1
Unchecked
CHEMBL612545
 IC50 5.21 5.21 6130.0 1
MCF-10A
CHEMBL614321
 IC50 4.75 4.75 17630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 280.0 nM 6.55 Antiproliferative activity against ERalpha positive human MCF7 cells assessed as... 37584263
T47D IC50 = 850.0 nM 6.07 Antiproliferative activity against ERalpha positive human T47D cells assessed as... 37584263
Estrogen receptor IC50 = 1010.0 nM 6.0 Antagonist activity at ERalpha (unknown origin) expressed in HEK293T cells co-ex... 37584263
T47D IC50 = 1470.0 nM 5.83 Antiproliferative activity against human T47D cells harboring ERalpha D538G muta... 37584263
T47D IC50 = 1560.0 nM 5.81 Antiproliferative activity against human T47D cells harboring ERalpha Y537S muta... 37584263
MDA-MB-231 IC50 = 3400.0 nM 5.47 Antiproliferative activity against ERalpha negative human MDA-MB-231 cells asses... 37584263
Unchecked IC50 = 6130.0 nM 5.21 Antiproliferative activity against human Tamoxifen-resistant LCC2 cells assessed... 37584263
MCF-10A IC50 = 17630.0 nM 4.75 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 Tubulin 5
37584263 10.1021/acs.jmedchem.3c00465 Unchecked 3
37584263 10.1021/acs.jmedchem.3c00465 T47D 3
37584263 10.1021/acs.jmedchem.3c00465 Estrogen receptor 2
37584263 10.1021/acs.jmedchem.3c00465 MCF7 2
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 ADMET 1
37584263 10.1021/acs.jmedchem.3c00465 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine