Compound Detail
CHEMBL4855191
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COc1ccc(N(C)S(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4855191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVLBJCHFYISLCE-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
634.8
MW (Da)
5.68
ALogP
7
HBA
3
HBD
142.5
PSA (Ų)
0.19
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.84
Ki 1 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | Ki | 7.27 | 7.27 | 53.7 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 6.84 | 6.84 | 146.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.61 | 4.61 | 24800.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.17 | 4.17 | 67100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | Ki | = | 53.73 | nM | 7.27 | Binding affinity to human ERalpha LBD assessed as inhibition constant measured a... | 33965842 |
| Estrogen receptor beta | IC50 | = | 146.0 | nM | 6.84 | Antagonist activity at ERbeta (unknown origin) expressed in human HEK293T cells ... | 33965842 |
| MCF7 | IC50 | = | 24800.0 | nM | 4.61 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 33965842 |
| DU-145 | IC50 | = | 67100.0 | nM | 4.17 | 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 | 5 |
| 33965842 | 10.1016/j.bmc.2021.116185 | Estrogen receptor beta | 5 |
| 33965842 | 10.1016/j.bmc.2021.116185 | Unchecked | 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 | Class 1 histone deacetylase | 1 |
Data from ChEMBL 36 via Core Engine