Compound Detail
CHEMBL432329
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CCCO[C@@H]1C=C(C(=O)O)C[C@H](/N=C(\N)NC)[C@H]1NC(C)=O.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL432329 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQAAQSQDHNEWPU-YBWCDFGXSA-N |
| Parent Compound | CHEMBL1185775 |
| Active Moiety | CHEMBL1185775 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
312.4
MW (Da)
-0.40
ALogP
4
HBA
4
HBD
126.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| unidentified influenza virus CHEMBL613128 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Neuraminidase CHEMBL2051 | IC50 | 8.34 | 8.34 | 4.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| unidentified influenza virus | IC50 | = | 1.6 | nM | 8.8 | Concentration required for 50% inhibition of influenza A/WS/33 by plaque reducti... | - |
| Neuraminidase | IC50 | = | 4.6 | nM | 8.34 | Inhibition of neuraminidase of influenza A/PR/8/34(H1N1) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00333-8 | Neuraminidase | 1 |
| - | 10.1016/S0960-894X(97)00333-8 | unidentified influenza virus | 1 |
Data from ChEMBL 36 via Core Engine