Compound Detail
CHEMBL4871032
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CN(c1cccc2ccccc12)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL4871032 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGCSFYKMJPJLIE-UHFFFAOYSA-N |
6
Targets
7
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
654.8
MW (Da)
6.83
ALogP
6
HBA
3
HBD
133.2
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.88
Ki 2 meas. best 5.76
EC50 1 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.88 | 5.88 | 1320.0 | 1 |
| Estrogen receptor CHEMBL206 | Ki | 5.76 | 5.76 | 1722.2 | 1 |
| Estrogen receptor beta CHEMBL242 | Ki | 5.47 | 5.47 | 3400.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.41 | 5.41 | 3940.0 | 1 |
| Estrogen receptor beta CHEMBL242 | EC50 | 5.19 | 5.19 | 6508.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.15 | 4.15 | 70900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 1320.0 | nM | 5.88 | Inhibition of human recombinant HDAC6 incubated for 15 mins by fluorogenic assay | 33965842 |
| Estrogen receptor | Ki | = | 1722.22 | nM | 5.76 | Binding affinity to human ERalpha LBD assessed as inhibition constant measured a... | 33965842 |
| Estrogen receptor beta | Ki | = | 3400.0 | nM | 5.47 | Binding affinity to human ERbeta LBD assessed as inhibition constant measured af... | 33965842 |
| Histone deacetylase 8 | IC50 | = | 3940.0 | nM | 5.41 | Inhibition of human recombinant HDAC8 incubated for 15 mins by fluorogenic assay | 33965842 |
| Estrogen receptor beta | EC50 | = | 6508.0 | nM | 5.19 | Agonist activity at ERbeta (unknown origin) expressed in human HEK293T cells ass... | 33965842 |
| MCF7 | IC50 | = | 14000.0 | nM | 4.85 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 33965842 |
| DU-145 | IC50 | = | 70900.0 | nM | 4.15 | 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 | 4 |
| 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