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Compound Detail

CHEMBL4800654

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O=S(=O)(Oc1ccccc1)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4800654
Phase Preclinical
Structure Type MOL
InChI Key KRJVPVGVFUQQGQ-UHFFFAOYSA-N
6
Targets
13
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
3.96
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20O6S
MW 436.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.24

Activity Summary

IC50 10 meas. best 7.38
Ki 2 meas. best 7.12
EC50 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 7.38 7.38 42.0 1
Estrogen receptor
CHEMBL206
 Ki 7.12 7.12 76.0 1
Estrogen receptor
CHEMBL206
 EC50 6.92 6.92 120.0 1
Estrogen receptor beta
CHEMBL242
 IC50 6.2 6.2 633.0 1
Estrogen receptor beta
CHEMBL242
 Ki 5.87 5.87 1360.0 1
MCF7
CHEMBL387
 IC50 5.5 4.93 3150.0 4
Unchecked
CHEMBL612545
 IC50 4.7 4.65 20190.0 2
MDA-MB-231
CHEMBL400
 IC50 4.49 4.49 32330.0 1
MCF-10A
CHEMBL614321
 IC50 4.24 4.24 57000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 42.0 nM 7.38 Antagonist activity at ERalpha (unknown origin) expressed in human HEK293T cells... 33965842
Estrogen receptor Ki = 76.0 nM 7.12 Binding affinity to ERalpha (unknown origin) assessed as inhibition constant 37037140
Estrogen receptor EC50 = 120.0 nM 6.92 Agonist activity at ERalpha (unknown origin) expressed in human HEK293T cells as... 33965842
Estrogen receptor beta IC50 = 633.0 nM 6.2 Antagonist activity at ERbeta (unknown origin) expressed in human HEK293T cells ... 33965842
Estrogen receptor beta Ki = 1360.0 nM 5.87 Binding affinity to ERbeta (unknown origin) assessed as inhibition constant 37037140
MCF7 IC50 = 3150.0 nM 5.5 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by CCK8... 37037140
MCF7 IC50 = 14600.0 nM 4.84 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 35611405
MCF7 IC50 = 14600.0 nM 4.84 Antiproliferative activity against ERalpha positive human MCF7 cells assessed as... 37584263
Unchecked IC50 = 20190.0 nM 4.7 Antiproliferative activity against human Tamoxifen-resistant LCC2 cell incubated... 37037140
Unchecked IC50 = 25010.0 nM 4.6 Antiproliferative activity against human Tamoxifen-resistant LCC2 cells assessed... 37584263
MCF7 IC50 = 28700.0 nM 4.54 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 32283297
MDA-MB-231 IC50 = 32330.0 nM 4.49 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 35611405
MCF-10A IC50 = 57000.0 nM 4.24 Cytotoxicity against human MCF-10A cells incubated for 72 hrs by CCK8 assay 37037140

Literature References

PubMed DOI Target Context # Activities
33965842 10.1016/j.bmc.2021.116185 Estrogen receptor 4
37584263 10.1021/acs.jmedchem.3c00465 T47D 3
33965842 10.1016/j.bmc.2021.116185 Estrogen receptor beta 3
35611405 10.1021/acs.jmedchem.2c00525 Unchecked 3
35611405 10.1021/acs.jmedchem.2c00525 MCF7 3
37037140 10.1016/j.ejmech.2023.115328 Unchecked 3
37584263 10.1021/acs.jmedchem.3c00465 Unchecked 2
37584263 10.1021/acs.jmedchem.3c00465 Estrogen receptor 2
37037140 10.1016/j.ejmech.2023.115328 Estrogen receptor 2
37037140 10.1016/j.ejmech.2023.115328 Estrogen receptor beta 2
35611405 10.1021/acs.jmedchem.2c00525 ADMET 1
37584263 10.1021/acs.jmedchem.3c00465 Tubulin 1
37037140 10.1016/j.ejmech.2023.115328 Aromatase 1
37037140 10.1016/j.ejmech.2023.115328 MCF-10A 1
37037140 10.1016/j.ejmech.2023.115328 MCF7 1
32283297 10.1016/j.ejmech.2020.112281 Lysine-specific histone demethylase 1A 1
35611405 10.1021/acs.jmedchem.2c00525 MCF-10A 1
35611405 10.1021/acs.jmedchem.2c00525 MDA-MB-231 1
35611405 10.1021/acs.jmedchem.2c00525 Estrogen receptor beta 1
35611405 10.1021/acs.jmedchem.2c00525 Estrogen receptor 1

Data from ChEMBL 36 via Core Engine