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Compound Detail

CHEMBL4855392

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CN(c1ccccc1Cl)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4855392
Phase Preclinical
Structure Type MOL
InChI Key ZYMDLHXPHHEHKX-UHFFFAOYSA-N
6
Targets
8
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

639.2
MW (Da)
6.33
ALogP
6
HBA
3
HBD
133.2
PSA (Ų)
0.19
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H35ClN2O7S
MW 639.17
Aromatic Rings 3
Heavy Atoms 44
NP-Likeness -0.33

Activity Summary

IC50 6 meas. best 5.68
EC50 1 meas. best 4.42
Ki 1 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 Ki 7.57 7.57 26.7 1
Estrogen receptor beta
CHEMBL242
 IC50 5.68 5.68 2110.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.47 5.47 3350.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 5.34 5.34 4530.0 1
Estrogen receptor
CHEMBL206
 IC50 5.29 5.29 5075.0 1
MCF7
CHEMBL387
 IC50 4.89 4.89 12800.0 1
Estrogen receptor beta
CHEMBL242
 EC50 4.42 4.42 38010.0 1
DU-145
CHEMBL613508
 IC50 4.13 4.13 73500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor Ki = 26.72 nM 7.57 Binding affinity to human ERalpha LBD assessed as inhibition constant measured a... 33965842
Estrogen receptor beta IC50 = 2110.0 nM 5.68 Antagonist activity at ERbeta (unknown origin) expressed in human HEK293T cells ... 33965842
Histone deacetylase 8 IC50 = 3350.0 nM 5.47 Inhibition of human recombinant HDAC8 incubated for 15 mins by fluorogenic assay 33965842
Histone deacetylase 6 IC50 = 4530.0 nM 5.34 Inhibition of human recombinant HDAC6 incubated for 15 mins by fluorogenic assay 33965842
Estrogen receptor IC50 = 5075.0 nM 5.29 Antagonist activity at ERalpha (unknown origin) expressed in human HEK293T cells... 33965842
MCF7 IC50 = 12800.0 nM 4.89 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 33965842
Estrogen receptor beta EC50 = 38010.0 nM 4.42 Agonist activity at ERbeta (unknown origin) expressed in human HEK293T cells ass... 33965842
DU-145 IC50 = 73500.0 nM 4.13 Antiproliferative activity against human DU-145 cells assessed as reduction in c... 33965842

Literature References

PubMed DOI Target Context # Activities
33965842 10.1016/j.bmc.2021.116185 Estrogen receptor 6
33965842 10.1016/j.bmc.2021.116185 Estrogen receptor beta 6
33965842 10.1016/j.bmc.2021.116185 Unchecked 2
33965842 10.1016/j.bmc.2021.116185 Class 1 histone deacetylase 2
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
33965842 10.1016/j.bmc.2021.116185 Histone deacetylase 8 1
33965842 10.1016/j.bmc.2021.116185 Histone deacetylase 6 1

Data from ChEMBL 36 via Core Engine