Compound Detail
CHEMBL385780
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C=CCCOc1ccccc1[C@H](NC(=O)c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(=O)C=C)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL385780 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCOZWFNOUIZJRK-DXTHPMJHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
936.0
MW (Da)
4.86
ALogP
15
HBA
4
HBD
230.5
PSA (Ų)
0.05
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 4.7 | 4.7 | 19800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 19800.0 | nM | 4.7 | Cytotoxicity against A2780 cell line | 17263521 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17263521 | 10.1021/jm061071x | A2780 | 1 |
| 17263521 | 10.1021/jm061071x | PC-3 | 1 |
| 17263521 | 10.1021/jm061071x | Tubulin | 1 |
Data from ChEMBL 36 via Core Engine