Compound Detail
CHEMBL4470926
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CCC1=C(c2cccc(O)c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
Basic Information
| ChEMBL ID | CHEMBL4470926 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPWBWUDEEQTNEP-LJAQVGFWSA-N |
2
Targets
2
Activities
2
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
475.6
MW (Da)
5.83
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.7
IC50 1 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| MCF7 CHEMBL387 | EC50 | 8.7 | 8.7 | 2.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 40.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 15.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 39.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 12.0 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.5 | nM | 9.3 | Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst... | 31311734 |
| MCF7 | EC50 | = | 2.0 | nM | 8.7 | 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 | ADMET | 4 |
| 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