Compound Detail
CHEMBL185347
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CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3cc(F)cc(F)c3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL185347 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXELOGPTECALAN-LYEXFJIESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
863.9
MW (Da)
3.70
ALogP
15
HBA
4
HBD
230.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.4
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 0.04 | nM | 10.4 | Compound was tested for its cytotoxicity by inhibiting the growth of MCF-7 cell ... | 15225730 |
| A549 | IC50 | = | 0.1 | nM | 10.0 | Concentration of compound that inhibits 50% of growth of Compound was tested for... | 15225730 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15225730 | 10.1016/j.bmcl.2004.05.027 | A549 | 1 |
| 15225730 | 10.1016/j.bmcl.2004.05.027 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine