Compound Detail
CHEMBL4169508
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C=C1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL4169508 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZFMBNIKGDJPJQ-QPKMLWCHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
694.7
MW (Da)
2.65
ALogP
15
HBA
0
HBD
201.2
PSA (Ų)
0.21
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chikungunya virus CHEMBL4296563 | EC50 | 4.86 | 4.86 | 13800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chikungunya virus | EC50 | = | 13800.0 | nM | 4.86 | 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 | 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 |
| 28925702 | 10.1021/acs.jnatprod.7b00113 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine