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Compound Detail

CHEMBL3589367

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O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4cccc5ccccc45)C2O3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3589367
Phase Preclinical
Structure Type MOL
InChI Key WZDSCUUKIXBPTE-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

641.7
MW (Da)
6.77
ALogP
7
HBA
3
HBD
139.2
PSA (Ų)
0.11
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H35NO8S
MW 641.74
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness -0.06

Activity Summary

IC50 6 meas. best 7.05
Ki 4 meas. best 6.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor beta
CHEMBL242
 IC50 7.05 7.05 89.0 1
Estrogen receptor beta
CHEMBL242
 Ki 6.99 6.975 101.5 2
Estrogen receptor
CHEMBL206
 Ki 6.92 6.83 121.6 2
Estrogen receptor
CHEMBL206
 IC50 6.89 6.89 130.0 1
MCF7
CHEMBL387
 IC50 5.33 5.21 4700.0 2
DU-145
CHEMBL613508
 IC50 4.31 4.265 48600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor beta IC50 = 89.0 nM 7.05 Antagonist activity at ER-beta (unknown origin) transfected in HEK293T cells ass... 25993269
Estrogen receptor beta Ki = 101.49 nM 6.99 Binding affinity to human ER-beta ligand binding domain after 2 hrs by competiti... 25993269
Estrogen receptor beta Ki = 108.58 nM 6.96 Binding affinity to human ERbeta LBD assessed as inhibition constant measured af... 33965842
Estrogen receptor Ki = 121.57 nM 6.92 Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competit... 25993269
Estrogen receptor IC50 = 130.0 nM 6.89 Antagonist activity at ER-alpha (unknown origin) transfected in HEK293T cells as... 25993269
Estrogen receptor Ki = 180.88 nM 6.74 Binding affinity to human ERalpha LBD assessed as inhibition constant measured a... 33965842
MCF7 IC50 = 4700.0 nM 5.33 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 25993269
MCF7 IC50 = 8120.0 nM 5.09 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 33965842
DU-145 IC50 = 48600.0 nM 4.31 Antiproliferative activity against human DU145 cells assessed as inhibition of c... 25993269
DU-145 IC50 = 59600.0 nM 4.22 Antiproliferative activity against human DU-145 cells assessed as reduction in c... 33965842

Literature References

PubMed DOI Target Context # Activities
25993269 10.1021/acs.jmedchem.5b00099 Estrogen receptor 5
25993269 10.1021/acs.jmedchem.5b00099 Estrogen receptor beta 5
25993269 10.1021/acs.jmedchem.5b00099 Unchecked 2
33965842 10.1016/j.bmc.2021.116185 Estrogen receptor 2
33965842 10.1016/j.bmc.2021.116185 Estrogen receptor beta 2
33965842 10.1016/j.bmc.2021.116185 Unchecked 2
25993269 10.1021/acs.jmedchem.5b00099 MCF7 1
25993269 10.1021/acs.jmedchem.5b00099 DU-145 1
25993269 10.1021/acs.jmedchem.5b00099 Vero 1
25993269 10.1021/acs.jmedchem.5b00099 ADMET 1
25993269 10.1021/acs.jmedchem.5b00099 Histone deacetylase 1 1
25993269 10.1021/acs.jmedchem.5b00099 Histone deacetylase 6 1
33965842 10.1016/j.bmc.2021.116185 MCF7 1
33965842 10.1016/j.bmc.2021.116185 DU-145 1
33965842 10.1016/j.bmc.2021.116185 Vero 1
33965842 10.1016/j.bmc.2021.116185 ADMET 1

Data from ChEMBL 36 via Core Engine