Compound Detail
CHEMBL4867459
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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](OC(=O)/C=C/C(=O)NC3=C(O)CCC3=O)[C@@H](C)[C@H](C(C)C)O2)OC1=O
Basic Information
| ChEMBL ID | CHEMBL4867459 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZUWLJPPTRCBLM-ZVDZSXCDSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
830.0
MW (Da)
5.70
ALogP
13
HBA
4
HBD
196.4
PSA (Ų)
0.14
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Influenza A virus CHEMBL613740 | IC50 | 10.0 | 8.65 | 0.1 | 2 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 8.29 | 8.185 | 5.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Influenza A virus | IC50 | = | 0.1 | nM | 10.0 | Antiviral activity against Influenza A virus (A/Puerto Rico/8/1934(H1N1)) infect... | 33631936 |
| SARS-CoV-2 | IC50 | = | 5.11 | nM | 8.29 | Antiviral activity against SARS-CoV-2 nCoV-2019 BetaCoV/Wuhan/WIV04/2019 infecte... | 33631936 |
| SARS-CoV-2 | IC50 | = | 8.32 | nM | 8.08 | Antiviral activity against SARS-CoV-2 nCoV-2019 BetaCoV/Wuhan/WIV04/2019 infecte... | 33631936 |
| Influenza A virus | IC50 | = | 50.0 | nM | 7.3 | 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 | 5 |
| 33631936 | 10.1021/acs.jnatprod.0c01243 | SARS-CoV-2 | 3 |
| 33631936 | 10.1021/acs.jnatprod.0c01243 | MDCK | 1 |
| 33631936 | 10.1021/acs.jnatprod.0c01243 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine