Compound Detail
CHEMBL3586005
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CCCC(=O)O[C@@]12[C@H](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 | CHEMBL3586005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FZXHDWWEDNRATG-JUDMOCROSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
1.28
ALogP
7
HBA
4
HBD
124.3
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 20000.0 | nM | 4.7 | Antiviral activity against chikungunya virus Indian ocean strain 899 infected in... | 25970561 |
| Human immunodeficiency virus 2 | EC50 | = | 25000.0 | nM | 4.6 | Antiviral activity against HIV2 ROD infected in MT4 cells assessed as cell viabi... | 25970561 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25970561 | 10.1021/acs.jnatprod.5b00073 | Unchecked | 3 |
| 25970561 | 10.1021/acs.jnatprod.5b00073 | Human immunodeficiency virus 2 | 1 |
| 25970561 | 10.1021/acs.jnatprod.5b00073 | NON-PROTEIN TARGET | 1 |
| 25970561 | 10.1021/acs.jnatprod.5b00073 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine