Compound Detail
CHEMBL3586008
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CCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCCCC
Basic Information
| ChEMBL ID | CHEMBL3586008 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGPRSRGBAHBMAF-NQWCLMGHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
560.7
MW (Da)
4.19
ALogP
8
HBA
3
HBD
130.4
PSA (Ų)
0.19
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 8.92 | 8.92 | 1.2 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.15 | 8.15 | 7.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 2 | EC50 | = | 1.2 | nM | 8.92 | Antiviral activity against HIV2 ROD infected in MT4 cells assessed as cell viabi... | 25970561 |
| Human immunodeficiency virus 1 | EC50 | = | 7.0 | nM | 8.15 | Antiviral activity against HIV1 3B infected in MT4 cells assessed as cell viabil... | 25970561 |
| NON-PROTEIN TARGET | EC50 | = | 3200.0 | nM | 5.5 | Antiviral activity against chikungunya virus Indian ocean strain 899 infected in... | 25970561 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25970561 | 10.1021/acs.jnatprod.5b00073 | Unchecked | 3 |
| 25970561 | 10.1021/acs.jnatprod.5b00073 | NON-PROTEIN TARGET | 1 |
| 25970561 | 10.1021/acs.jnatprod.5b00073 | Human immunodeficiency virus 1 | 1 |
| 25970561 | 10.1021/acs.jnatprod.5b00073 | Human immunodeficiency virus 2 | 1 |
Data from ChEMBL 36 via Core Engine