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Compound Detail

CHEMBL5396802

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COc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5396802
Phase Preclinical
Structure Type MOL
InChI Key SCNJQFZSGJGVDA-UHFFFAOYSA-N
6
Targets
17
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

547.5
MW (Da)
4.96
ALogP
6
HBA
2
HBD
96.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H24F3NO6S
MW 547.55
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.26

Activity Summary

IC50 11 meas. best 6.64
Ki 6 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 Ki 8.35 7.1 4.5 3
MCF7
CHEMBL387
 IC50 6.64 6.2167 230.0 3
Estrogen receptor beta
CHEMBL242
 Ki 5.89 5.7133 1280.0 3
Unchecked
CHEMBL612545
 IC50 5.36 5.325 4370.0 2
T47D
CHEMBL614361
 IC50 5.16 5.0667 6920.0 3
MCF-10A
CHEMBL614321
 IC50 4.69 4.67 20370.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor Ki = 4.5 nM 8.35 Binding affinity to human ERalpha assessed as inhibition constant incubated unde... 38809993
MCF7 IC50 = 230.0 nM 6.64 Antiproliferative activity against ERalpha positive human MCF7 cells assessed as... 37584263
Estrogen receptor Ki = 250.0 nM 6.6 Binding affinity to ERalpha (unknown origin) assessed as inhibition constant inc... 37161783
Estrogen receptor Ki = 450.0 nM 6.35 Binding affinity to ERalpha (unknown origin) assessed as inhibition constant 37037140
MCF7 IC50 = 970.0 nM 6.01 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by CCK8... 37037140
MCF7 IC50 = 990.0 nM 6.0 Anti-proliferative activity against ERalpha positive human MCF7 cells incubated ... 38809993
Estrogen receptor beta Ki = 1300.0 nM 5.89 Binding affinity to human ERbeta assessed as inhibition constant incubated under... 38809993
Estrogen receptor beta Ki = 1280.0 nM 5.89 Binding affinity to ERbeta (unknown origin) assessed as inhibition constant 37037140
Estrogen receptor beta Ki = 4370.0 nM 5.36 Binding affinity to ERbeta (unknown origin) assessed as inhibition constant incu... 37161783
Unchecked IC50 = 4370.0 nM 5.36 Antiproliferative activity against human Tamoxifen-resistant LCC2 cell incubated... 37037140
Unchecked IC50 = 5160.0 nM 5.29 Antiproliferative activity against human Tamoxifen-resistant LCC2 cells assessed... 37584263
T47D IC50 = 6920.0 nM 5.16 Antiproliferative activity against ERalpha positive human T47D cells assessed as... 37584263
T47D IC50 = 7250.0 nM 5.14 Antiproliferative activity against human T47D cells harboring ERalpha D538G muta... 37584263
T47D IC50 = 12720.0 nM 4.9 Antiproliferative activity against human T47D cells harboring ERalpha Y537S muta... 37584263
MCF-10A IC50 = 20370.0 nM 4.69 Cytotoxicity against human MCF-10A cells assessed as inhibition of cell prolifer... 37584263
MCF-10A IC50 = 21720.0 nM 4.66 Cytotoxicity against human MCF-10A cells incubated for 72 hrs by CCK8 assay 37037140
MCF-10A IC50 = 22000.0 nM 4.66 Anti-proliferative activity against human MCF-10A cells incubated for 96 hrs by ... 38809993

Literature References

PubMed DOI Target Context # Activities
37037140 10.1016/j.ejmech.2023.115328 Unchecked 3
37161783 10.1021/acs.jmedchem.2c02032 Estrogen receptor 3
37161783 10.1021/acs.jmedchem.2c02032 Estrogen receptor beta 3
37584263 10.1021/acs.jmedchem.3c00465 T47D 3
37037140 10.1016/j.ejmech.2023.115328 Estrogen receptor beta 2
37037140 10.1016/j.ejmech.2023.115328 Estrogen receptor 2
38809993 10.1021/acs.jmedchem.4c00196 Unchecked 2
38809993 10.1021/acs.jmedchem.4c00196 Estrogen receptor beta 2
37161783 10.1021/acs.jmedchem.2c02032 Unchecked 2
38809993 10.1021/acs.jmedchem.4c00196 Estrogen receptor 2
37584263 10.1021/acs.jmedchem.3c00465 Unchecked 2
38809993 10.1021/acs.jmedchem.4c00196 Aromatase 1
37584263 10.1021/acs.jmedchem.3c00465 Tubulin 1
37584263 10.1021/acs.jmedchem.3c00465 ADMET 1
37584263 10.1021/acs.jmedchem.3c00465 MCF-10A 1
37584263 10.1021/acs.jmedchem.3c00465 MCF7 1
37584263 10.1021/acs.jmedchem.3c00465 Estrogen receptor beta 1
37584263 10.1021/acs.jmedchem.3c00465 Estrogen receptor 1
37037140 10.1016/j.ejmech.2023.115328 Aromatase 1
37037140 10.1016/j.ejmech.2023.115328 MCF-10A 1

Data from ChEMBL 36 via Core Engine