Compound Detail
CHEMBL516163
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COc1cc2c(c3c1C(=O)C[C@@H](c1ccccc1)O3)[C@H]1[C@@H](O2)OC(C)(C)[C@@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL516163 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRLRQNVYUYVRRD-RLTFZFDCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
424.4
MW (Da)
3.94
ALogP
7
HBA
0
HBD
80.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.19 | 4.19 | 63900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 63900.0 | nM | 4.19 | Cytotoxicity against mouse Hepa-1c1c7 cells | 23895019 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23895019 | 10.1021/np400567c | Unchecked | 3 |
| 9322358 | 10.1021/np970236p | Quinone oxidoreductase | 1 |
| 9322358 | 10.1021/np970236p | NON-PROTEIN TARGET | 1 |
| 9322358 | 10.1021/np970236p | Unchecked | 1 |
| 23895019 | 10.1021/np400567c | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine