Compound Detail
CHEMBL4164133
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CC1=C(c2cccc(O)c2)[C@H](c2ccc(OC[C@H](C)N3CC[C@@H](C)C3)cc2)Oc2ccc(O)cc21
Basic Information
| ChEMBL ID | CHEMBL4164133 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPFFAEPFVTWVBI-WMUWJOOSSA-N |
2
Targets
5
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
6.27
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 10.0 | 9.61 | 0.1 | 4 |
| MCF7 CHEMBL387 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 12000.0 | ng.hr.mL-1 | Mus musculus |
| CL | 60.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2756.57 | nM | Mus musculus |
| F | 15.0 | % | Rattus norvegicus |
| Fu | 0.00016 | - | 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 in phenol red free RPMI med... | 30086626 |
| MCF7 | IC50 | = | 0.1 | nM | 10.0 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 30086626 |
| Estrogen receptor | IC50 | = | 0.1 | nM | 10.0 | Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERa... | 30655946 |
| Estrogen receptor | IC50 | = | 0.13 | nM | 9.89 | Breast Cancer Cell Viability Assay: MCF-7 cells were adjusted to a concentration... | - |
| Estrogen receptor | IC50 | = | 2.8 | nM | 8.55 | Binding affinity to ERalpha (unknown origin) | 30086626 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30655946 | 10.1021/acsmedchemlett.8b00414 | ADMET | 7 |
| 30086626 | 10.1021/acs.jmedchem.8b00921 | Estrogen receptor | 3 |
| 30655946 | 10.1021/acsmedchemlett.8b00414 | Estrogen receptor | 2 |
| 30086626 | 10.1021/acs.jmedchem.8b00921 | MCF7 | 1 |
| 30655946 | 10.1021/acsmedchemlett.8b00414 | MCF7 | 1 |
| 30655946 | 10.1021/acsmedchemlett.8b00414 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine