Compound Detail
CHEMBL4465664
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C=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@H]2C(=C(C)C(=O)[C@H]2NS(C)(=O)=O)C1
Basic Information
| ChEMBL ID | CHEMBL4465664 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZWICMSBSDALLU-WRESQXIRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
355.5
MW (Da)
1.58
ALogP
5
HBA
1
HBD
89.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Influenza B virus CHEMBL613129 | IC50 | 4.39 | 4.39 | 40300.0 | 1 |
| Influenza A virus CHEMBL613740 | IC50 | 4.39 | 4.39 | 40500.0 | 1 |
| Influenza A virus H3N2 CHEMBL2366902 | IC50 | 4.28 | 4.28 | 52400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Influenza B virus | IC50 | = | 40300.0 | nM | 4.39 | Antiviral activity against Influenza B virus infected in MDCK cells assessed as ... | 31439378 |
| Influenza A virus | IC50 | = | 40500.0 | nM | 4.39 | Antiviral activity against Influenza A virus H1N1 infected in dog MDCK cells ass... | 31439378 |
| Influenza A virus H3N2 | IC50 | = | 52400.0 | nM | 4.28 | Antiviral activity against Influenza A virus H3N2 infected in dog MDCK cells ass... | 31439378 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31439378 | 10.1016/j.bmcl.2019.08.009 | Unchecked | 3 |
| 31439378 | 10.1016/j.bmcl.2019.08.009 | Influenza B virus | 1 |
| 31439378 | 10.1016/j.bmcl.2019.08.009 | Influenza A virus H3N2 | 1 |
| 31439378 | 10.1016/j.bmcl.2019.08.009 | Influenza A virus | 1 |
| 31439378 | 10.1016/j.bmcl.2019.08.009 | MDCK | 1 |
Data from ChEMBL 36 via Core Engine