Compound Detail
CHEMBL4534455
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CC1=C(c2ccc(F)cc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(F)cc21
Basic Information
| ChEMBL ID | CHEMBL4534455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKKXVIBVLATPIB-NDEPHWFRSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
6.31
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.52
IC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 3.0 | nM | 8.52 | Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst... | 31311734 |
| MCF7 | EC50 | = | 30.0 | nM | 7.52 | Antiproliferative activity against human MCF7 cells after 72 hrs by Celltiter-Gl... | 31311734 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31311734 | 10.1016/j.bmcl.2019.07.013 | Estrogen receptor | 2 |
| 31311734 | 10.1016/j.bmcl.2019.07.013 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine