Compound Detail
CHEMBL4455953
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CC1=C(c2cccc(O)c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2c(O)cccc21
Basic Information
| ChEMBL ID | CHEMBL4455953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UEGMBSNOWSMURK-MHZLTWQESA-N |
2
Targets
4
Activities
2
Assay Types
6
PK Parameters
5
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 10.3
EC50 1 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 10.3 | 10.3 | 0.1 | 2 |
| MCF7 CHEMBL387 | EC50 | 9.52 | 9.52 | 0.3 | 1 |
| MCF7 CHEMBL387 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 43.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 13.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 44.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 18.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 30.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.05 | nM | 10.3 | Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst... | 31311734 |
| Estrogen receptor | IC50 | = | 0.05 | nM | 10.3 | Degradation of ER alpha in human MCF7 cells | 35567964 |
| MCF7 | EC50 | = | 0.3 | nM | 9.52 | Antiproliferative activity against human MCF7 cells after 72 hrs by Celltiter-Gl... | 31311734 |
| MCF7 | IC50 | = | 0.3 | nM | 9.52 | Antiproliferative activity against human MCF7 cells | 35567964 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31311734 | 10.1016/j.bmcl.2019.07.013 | ADMET | 8 |
| 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