Compound Detail
CHEMBL3582004
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CCC(C)C(=O)O[C@@]12[C@H](OC(C)=O)[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@H]4CC(CO)=C[C@H]3[C@@H]1C2(C)C
Basic Information
| ChEMBL ID | CHEMBL3582004 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLQRBYYAEZBEJX-IXSMXENYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
2.98
ALogP
7
HBA
2
HBD
110.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 4.89 | 4.89 | 13000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 4.11 | 4.11 | 77000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 2 | EC50 | = | 13000.0 | nM | 4.89 | Antiviral activity against HIV2-ROD infected in human MT4 cells assessed as inhi... | 25946116 |
| NON-PROTEIN TARGET | EC50 | = | 77000.0 | nM | 4.11 | 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 | Unchecked | 2 |
| 25946116 | 10.1021/acs.jnatprod.5b00116 | Human immunodeficiency virus 2 | 1 |
| 25946116 | 10.1021/acs.jnatprod.5b00116 | HCT-116 | 1 |
| 25946116 | 10.1021/acs.jnatprod.5b00116 | MCF7 | 1 |
| 25946116 | 10.1021/acs.jnatprod.5b00116 | PC-3 | 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 |
| 25946116 | 10.1021/acs.jnatprod.5b00116 | MT4 | 1 |
| 25946116 | 10.1021/acs.jnatprod.5b00116 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine