Compound Detail
CHEMBL222694
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CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCOCCO/N=C/c2ccc(O)c(C(=O)NCN[C@H]3C[C@H](O[C@H]4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@@H](C)[C@H]3O)c2)cc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL222694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZONUJWGGPOQYBT-WIOUYFHVSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1223.3
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Anti-estrogen binding site (AEBS) CHEMBL612409 | IC50 | 7.52 | 7.415 | 30.0 | 4 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.17 | 7.17 | 67.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Anti-estrogen binding site (AEBS) | IC50 | = | 30.0 | nM | 7.52 | Growth inhibition of MCF7 cells expressing ER and antiestrogen binding sites | 15588086 |
| Anti-estrogen binding site (AEBS) | IC50 | = | 30.0 | nM | 7.52 | Growth inhibition of MDA-MB-231 cells containing antiestrogen binding sites | 15588086 |
| Anti-estrogen binding site (AEBS) | IC50 | = | 40.0 | nM | 7.4 | Growth inhibition of MDA-MB-435 cells containing antiestrogen binding sites | 15588086 |
| Anti-estrogen binding site (AEBS) | IC50 | = | 60.0 | nM | 7.22 | Growth inhibition of multidrug resistant MCF7/Adr cells containing antiestrogen ... | 15588086 |
| NON-PROTEIN TARGET | IC50 | = | 67.0 | nM | 7.17 | Growth inhibition of ER expressing Rtx6 cells after 4 hrs | 15588086 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15588086 | 10.1021/jm049496b | Anti-estrogen binding site (AEBS) | 8 |
| 15588086 | 10.1021/jm049496b | MCF7 | 2 |
| 15588086 | 10.1021/jm049496b | NON-PROTEIN TARGET | 1 |
| 15588086 | 10.1021/jm049496b | MDA-MB-435 | 1 |
| 15588086 | 10.1021/jm049496b | ADMET | 1 |
Data from ChEMBL 36 via Core Engine