Compound Detail
CHEMBL4792112
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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccs3)s2)[C@H]1NC(C)=O
Basic Information
| ChEMBL ID | CHEMBL4792112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RZFSANZEKREKIK-NNMXDRDESA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
4.43
ALogP
6
HBA
3
HBD
87.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Influenza A virus CHEMBL613740 | IC50 | 7.14 | 6.4567 | 72.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Influenza A virus | IC50 | = | 72.0 | nM | 7.14 | Antiviral activity against Influenza A virus (A/goose/Jiangsu/1306/2014 (H5N8)) ... | 32092589 |
| Influenza A virus | IC50 | = | 83.0 | nM | 7.08 | Antiviral activity against Influenza A virus (A/chicken/Hebei/LZF/ 2014(H5N2)) g... | 32092589 |
| Influenza A virus | IC50 | = | 7120.0 | nM | 5.15 | Antiviral activity against Influenza A virus (A/Duck/Guangdong/674/2014 (H5N6)) ... | 32092589 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32092589 | 10.1016/j.ejmech.2020.112147 | Influenza A virus | 4 |
| 32092589 | 10.1016/j.ejmech.2020.112147 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine