Compound Detail
CHEMBL364995
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COc1ccc(OC)c(C(=O)O[C@H]2[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C[C@]2(O)C3(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL364995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNDLLXUTGNVBHV-BVFUIJFGSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
888.0
MW (Da)
3.44
ALogP
17
HBA
4
HBD
249.0
PSA (Ų)
0.14
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.52
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 0.03 | nM | 10.52 | Compound was tested for its cytotoxicity by inhibiting the growth of A-549 cell ... | 15225730 |
| MCF7 | IC50 | = | 0.03 | nM | 10.52 | Compound was tested for its cytotoxicity by inhibiting the growth of MCF-7 cell ... | 15225730 |
| A549 | IC50 | = | 40.0 | nM | 7.4 | inhibitory concentration against the growth of Non-small-cell lung carcinoma A54... | 15501062 |
| MCF7 | IC50 | = | 40.0 | nM | 7.4 | inhibitory concentration against the growth of breast cancer MCF-7 cell line aft... | 15501062 |
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 |
| 15501062 | 10.1016/j.bmcl.2004.09.025 | A549 | 1 |
| 15501062 | 10.1016/j.bmcl.2004.09.025 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine