Compound Detail
CHEMBL450197
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CC(=O)O[C@H]1C=CC(=O)[C@]2(C)[C@H]3CC[C@]45C(=O)O[C@@](C)([C@H]6C[C@H](C)[C@@H](C)C(=O)O6)[C@H]4CC[C@H]5[C@@H]3C[C@H]3O[C@]132
Basic Information
| ChEMBL ID | CHEMBL450197 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVACOXZKKLKNOU-MLYBQYODSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
526.6
MW (Da)
3.55
ALogP
8
HBA
0
HBD
108.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 420.0 | nM | 6.38 | Growth inhibition of mouse Hepa-1c1c7 cells by crystal violet staining | 12027740 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12027740 | 10.1021/np0106337 | Unchecked | 2 |
| 12027740 | 10.1021/np0106337 | Quinone oxidoreductase | 2 |
| 12027740 | 10.1021/np0106337 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine