Compound Detail
CHEMBL3586015
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CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(C=O)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCC
Basic Information
| ChEMBL ID | CHEMBL3586015 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSSVCYJMQUYSRI-YVQNUNKESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
2.84
ALogP
8
HBA
2
HBD
127.2
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 4.88 | 4.88 | 13100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 13100.0 | nM | 4.88 | 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