Compound Detail
CHEMBL262831
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COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(NC(=O)c2ccccc2C(=O)NCCC(=O)O[C@@H]2C[C@@H]3OC[C@]3(OC(C)=O)C3[C@@H](OC(=O)c4ccccc4)[C@@]4(O)C[C@@H](OC(=O)[C@@H](O)[C@H](NC(=O)c5ccccc5)c5ccccc5)C(C)=C([C@H](OC(C)=O)C(=O)[C@]32C)C4(C)C)C(O)C(C)O1
Basic Information
| ChEMBL ID | CHEMBL262831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJJPTPUEOQWVAO-TYUZNSLTSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
1582.6
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MES-SA/Dx5 CHEMBL613827 | IC50 | 7.44 | 6.12 | 36.0 | 2 |
| MES-SA CHEMBL614343 | IC50 | 7.0 | 7.0 | 99.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MES-SA/Dx5 | IC50 | = | 36.0 | nM | 7.44 | The compound was evaluated for the growth inhibition of Dx5 w/PSC cell lines usi... | 10698449 |
| MES-SA | IC50 | = | 99.0 | nM | 7.0 | The compound was evaluated for the growth inhibition of MES-SA uterine tumor cel... | 10698449 |
| MES-SA/Dx5 | IC50 | = | 16000.0 | nM | 4.8 | The compound was evaluated for the growth inhibition of Dx5 cell lines using MTT... | 10698449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10698449 | 10.1016/s0960-894x(99)00667-8 | MES-SA/Dx5 | 2 |
| 10698449 | 10.1016/s0960-894x(99)00667-8 | MES-SA | 1 |
Data from ChEMBL 36 via Core Engine