Compound Detail
CHEMBL3582005
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CCC(C)C(=O)O[C@@]12[C@H](OC(C)=O)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
Basic Information
| ChEMBL ID | CHEMBL3582005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJNNQVFOVQWDMN-CBVZBMKRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
2.10
ALogP
8
HBA
3
HBD
130.4
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 6.97 | 6.97 | 107.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.57 | 6.57 | 271.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.48 | 5.48 | 3300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 2 | EC50 | = | 107.0 | nM | 6.97 | Antiviral activity against HIV2-ROD infected in human MT4 cells assessed as inhi... | 25946116 |
| Human immunodeficiency virus 1 | EC50 | = | 271.0 | nM | 6.57 | Antiviral activity against HIV1-3B infected in human MT4 cells assessed as inhib... | 25946116 |
| NON-PROTEIN TARGET | EC50 | = | 3300.0 | nM | 5.48 | 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 | 3 |
| 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