Compound Detail
CHEMBL4452393
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CC1=C(c2cccc(O)c2)[C@@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
Basic Information
| ChEMBL ID | CHEMBL4452393 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJAAPZIFCQQQKX-MUUNZHRXSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
5.44
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 8.37 | 8.05 | 4.3 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 4.3 | nM | 8.37 | Breast Cancer Cell Viability Assay: MCF-7 cells were adjusted to a concentration... | - |
| Estrogen receptor | IC50 | = | 13.0 | nM | 7.89 | Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERa... | 30655946 |
| Estrogen receptor | IC50 | = | 13.0 | nM | 7.89 | Degradation of ER alpha in human MCF7 cells | 35567964 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30655946 | 10.1021/acsmedchemlett.8b00414 | Estrogen receptor | 2 |
| 35567964 | 10.1016/j.ejmech.2022.114438 | Estrogen receptor | 1 |
Data from ChEMBL 36 via Core Engine