Compound Detail
CHEMBL358369
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CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]34OC(=O)O[C@H]3[C@H](OC(=O)[C@](C)(O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(C)=C1C4(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL358369 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AZEKCQRZVMOYJI-KTHODHNQSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
897.9
MW (Da)
3.56
ALogP
17
HBA
3
HBD
245.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 8.55 | 7.6325 | 2.8 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 2.8 | nM | 8.55 | In vitro cytotoxicity against A2780CIS cell line | 14584931 |
| A2780 | IC50 | = | 4.6 | nM | 8.34 | In vitro cytotoxicity against A2780 cell line | 14584931 |
| A2780 | IC50 | = | 79.3 | nM | 7.1 | In vitro cytotoxicity against A2780ADR cell line | 14584931 |
| A2780 | IC50 | = | 285.0 | nM | 6.54 | In vitro cytotoxicity against A2780TAX cell line | 14584931 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14584931 | 10.1021/jm034146v | A2780 | 4 |
| 14584931 | 10.1021/jm034146v | Unchecked | 3 |
Data from ChEMBL 36 via Core Engine