Compound Detail
CHEMBL466993
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COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)c2nc4n(c(=O)c2[C@H]3c2ccccc2)CCC4)cc1
Basic Information
| ChEMBL ID | CHEMBL466993 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCIPQJTZJGUXND-JZRGNDHQSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
524.6
MW (Da)
3.88
ALogP
8
HBA
1
HBD
92.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 10.4 | 10.4 | 0.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.0 | 6.85 | 100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 0.04 | nM | 10.4 | Antiviral activity against HCV infected in human Huh-7.5.1 cells assessed as red... | 32693294 |
| Unchecked | EC50 | = | 100.0 | nM | 7.0 | Cell Surface Biotinylation Assay: Huh7.5.1 cells from four 150 mm plates were tr... | - |
| Unchecked | EC50 | = | 200.0 | nM | 6.7 | Cell Surface Biotinylation Assay: Huh7.5.1 cells from four 150 mm plates were tr... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8759160 | 10.1021/np960346g | NRK | 8 |
| 8759160 | 10.1021/np960346g | NIH3T3 | 3 |
| 8759160 | 10.1021/np960346g | ADMET | 1 |
| 32693294 | 10.1016/j.ejmech.2020.112653 | Hepatitis C virus | 1 |
Data from ChEMBL 36 via Core Engine