Compound Detail
CHEMBL4864947
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CO/C1=C/C(C)=C/[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@]2(OC)C[C@H](O)[C@@H](C)[C@H](C(C)C)O2)OC1=O
Basic Information
| ChEMBL ID | CHEMBL4864947 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QITFETZTNYARLF-OIGKGGSDSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
636.9
MW (Da)
5.35
ALogP
9
HBA
3
HBD
123.9
PSA (Ų)
0.30
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Influenza A virus CHEMBL613740 | IC50 | 9.96 | 8.365 | 0.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Influenza A virus | IC50 | = | 0.11 | nM | 9.96 | Antiviral activity against Influenza A virus (A/Puerto Rico/8/1934(H1N1)) infect... | 33631936 |
| Influenza A virus | IC50 | = | 170.0 | nM | 6.77 | Antiviral activity against Influenza A virus (A/Puerto Rico/8/1934(H1N1)) infect... | 33631936 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33631936 | 10.1021/acs.jnatprod.0c01243 | Influenza A virus | 2 |
| 33631936 | 10.1021/acs.jnatprod.0c01243 | MDCK | 1 |
| 33631936 | 10.1021/acs.jnatprod.0c01243 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine