Compound Detail
CHEMBL4062792
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CC(=O)/C=C/c1c(CO)cc(O)c2c1O[C@]1(C2)[C@H](C)CC[C@H]2C(C)(C)[C@H](O)CC[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL4062792 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHSVMLKIVYFFBS-DTCCPBINSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
428.6
MW (Da)
4.39
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Influenza A virus CHEMBL613740 | IC50 | 4.91 | 4.91 | 12400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Influenza A virus | IC50 | = | 12400.0 | nM | 4.91 | Antiviral activity against VSV-G pseudotyped Influenza A virus infected in human... | 28530828 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27726391 | 10.1021/acs.jnatprod.6b00641 | Unchecked | 7 |
| 27726391 | 10.1021/acs.jnatprod.6b00641 | MAP kinase p38 | 1 |
| 27726391 | 10.1021/acs.jnatprod.6b00641 | NF-kappa-B inhibitor alpha | 1 |
| 28530828 | 10.1021/acs.jnatprod.7b00014 | Influenza A virus | 1 |
Data from ChEMBL 36 via Core Engine