Compound Detail
CHEMBL185273
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CSSCCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3cccc(N(C)C)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 | CHEMBL185273 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PREYECCVNXZPAZ-CQSHRALKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
963.2
MW (Da)
4.87
ALogP
18
HBA
4
HBD
233.8
PSA (Ų)
0.06
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 3.0 | nM | 8.52 | Compound was tested for its cytotoxicity by inhibiting the growth of MCF-7 cell ... | 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