Compound Detail
CHEMBL4456532
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CC1=C(c2ccc(F)cc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2c(O)cccc21
Basic Information
| ChEMBL ID | CHEMBL4456532 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIFNNQKPDNXNTJ-MHZLTWQESA-N |
2
Targets
4
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
463.5
MW (Da)
5.88
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.38
EC50 1 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.38 | 9.38 | 0.4 | 2 |
| MCF7 CHEMBL387 | EC50 | 7.85 | 7.85 | 14.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 27.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.42 | nM | 9.38 | Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst... | 31311734 |
| Estrogen receptor | IC50 | = | 0.42 | nM | 9.38 | Degradation of ER alpha in human MCF7 cells | 35567964 |
| MCF7 | EC50 | = | 14.0 | nM | 7.85 | Antiproliferative activity against human MCF7 cells after 72 hrs by Celltiter-Gl... | 31311734 |
| MCF7 | IC50 | = | 14.0 | nM | 7.85 | Antiproliferative activity against human MCF7 cells | 35567964 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31311734 | 10.1016/j.bmcl.2019.07.013 | ADMET | 4 |
| 31311734 | 10.1016/j.bmcl.2019.07.013 | Estrogen receptor | 2 |
| 31311734 | 10.1016/j.bmcl.2019.07.013 | MCF7 | 1 |
| 35567964 | 10.1016/j.ejmech.2022.114438 | Estrogen receptor | 1 |
| 35567964 | 10.1016/j.ejmech.2022.114438 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine