Compound Detail
CHEMBL3586012
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CC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(C)=O)[C@H](O)[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1
Basic Information
| ChEMBL ID | CHEMBL3586012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCQRVYCLJARKLE-XQOWHXTBSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
1.07
ALogP
8
HBA
3
HBD
130.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 4.61 | 4.61 | 24600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 24600.0 | nM | 4.61 | 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 |
| 34403728 | 10.1016/j.bmcl.2021.128319 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine