Compound Detail
CHEMBL4438260
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CC1=C(c2ccc(F)cc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
Basic Information
| ChEMBL ID | CHEMBL4438260 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRUDSRGEWFOPJJ-NDEPHWFRSA-N |
2
Targets
4
Activities
2
Assay Types
10
PK Parameters
8
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 10.0
EC50 1 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 10.0 | 9.76 | 0.1 | 2 |
| MCF7 CHEMBL387 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| MCF7 CHEMBL387 | EC50 | 9.22 | 9.22 | 0.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 21000.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1900.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 36.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 10.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 28.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 14.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 31.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 4962.03 | nM | Mus musculus |
| F | 42.0 | % | Rattus norvegicus |
| Fu | 4e-05 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.1 | nM | 10.0 | Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERa... | 30655946 |
| MCF7 | IC50 | = | 0.2 | nM | 9.7 | Antiproliferative activity against human MCF7 cells after 5 days by CellTiter-Gl... | 30655946 |
| Estrogen receptor | IC50 | = | 0.3 | nM | 9.52 | Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst... | 31311734 |
| MCF7 | EC50 | = | 0.6 | nM | 9.22 | Antiproliferative activity against human MCF7 cells after 72 hrs by Celltiter-Gl... | 31311734 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30655946 | 10.1021/acsmedchemlett.8b00414 | ADMET | 8 |
| 31311734 | 10.1016/j.bmcl.2019.07.013 | ADMET | 4 |
| 30655946 | 10.1021/acsmedchemlett.8b00414 | Estrogen receptor | 3 |
| 30655946 | 10.1021/acsmedchemlett.8b00414 | MCF7 | 2 |
| 31311734 | 10.1016/j.bmcl.2019.07.013 | Estrogen receptor | 2 |
| 30655946 | 10.1021/acsmedchemlett.8b00414 | Mus musculus | 1 |
| 30655946 | 10.1021/acsmedchemlett.8b00414 | Rattus norvegicus | 1 |
| 31311734 | 10.1016/j.bmcl.2019.07.013 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine