Compound Detail
CHEMBL4170130
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CC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@H]3CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL4170130 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFHAFZIZPJQODZ-IPAVJLQNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
460.6
MW (Da)
2.59
ALogP
7
HBA
2
HBD
110.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus CHEMBL613758 | EC50 | 7.27 | 7.27 | 54.0 | 1 |
| Chikungunya virus CHEMBL4296563 | EC50 | 6.36 | 6.36 | 440.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus | EC50 | = | 54.0 | nM | 7.27 | Antiviral activity against HIV NL4.3 harboring renilla luciferase infected in hu... | 28925702 |
| Chikungunya virus | EC50 | = | 440.0 | nM | 6.36 | Antiviral activity against Chikungunya virus Indian ocean strain 899 infected in... | 28925702 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28925702 | 10.1021/acs.jnatprod.7b00113 | Unchecked | 2 |
| 28925702 | 10.1021/acs.jnatprod.7b00113 | Human immunodeficiency virus | 1 |
| 28925702 | 10.1021/acs.jnatprod.7b00113 | MT2 | 1 |
| 28925702 | 10.1021/acs.jnatprod.7b00113 | Chikungunya virus | 1 |
| 28925702 | 10.1021/acs.jnatprod.7b00113 | Vero | 1 |
Data from ChEMBL 36 via Core Engine