Compound Detail
CHEMBL3581996
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C/C(=C\C(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@]1(O)[C@@H](O)[C@@]1(C)CC[C@H](O1)C(C)(C)/C=C/[C@H](C)C2=O)C(C)O
Basic Information
| ChEMBL ID | CHEMBL3581996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPOHXWINICIAQL-SIOPPVCOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
480.6
MW (Da)
2.44
ALogP
8
HBA
3
HBD
122.5
PSA (Ų)
0.32
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 24000.0 | nM | 4.62 | Antiviral activity against Chikungunya virus strain 899 infected in african gree... | 25946116 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25946116 | 10.1021/acs.jnatprod.5b00116 | HCT-116 | 2 |
| 25946116 | 10.1021/acs.jnatprod.5b00116 | PC-3 | 2 |
| 25946116 | 10.1021/acs.jnatprod.5b00116 | Unchecked | 2 |
| 31599155 | 10.1021/acs.jnatprod.9b00251 | Vero | 2 |
| 25946116 | 10.1021/acs.jnatprod.5b00116 | MCF7 | 1 |
| 25946116 | 10.1021/acs.jnatprod.5b00116 | NON-PROTEIN TARGET | 1 |
| 25946116 | 10.1021/acs.jnatprod.5b00116 | Sindbis virus | 1 |
| 25946116 | 10.1021/acs.jnatprod.5b00116 | Semliki Forest virus | 1 |
| 25946116 | 10.1021/acs.jnatprod.5b00116 | Vero | 1 |
| 31599155 | 10.1021/acs.jnatprod.9b00251 | Zika virus | 1 |
Data from ChEMBL 36 via Core Engine