Compound Detail
CHEMBL4216574
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CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CC(=O)OC)OC(=O)CCOc3ccc(-c4c(OC)cccc4OC)cc3C(=O)OCC(C)(C)[C@]1(O)O2
Basic Information
| ChEMBL ID | CHEMBL4216574 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLBLYJUCRVCNPF-MOAWRRIESA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
812.9
MW (Da)
6.05
ALogP
15
HBA
1
HBD
188.7
PSA (Ų)
0.11
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chikungunya virus CHEMBL4296563 | EC50 | 5.7 | 5.5933 | 2000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chikungunya virus | EC50 | = | 2000.0 | nM | 5.7 | Antiviral activity against Chikungunya virus 899 infected in African green monke... | 28689975 |
| Chikungunya virus | EC50 | = | 2100.0 | nM | 5.68 | Antiviral activity against Chikungunya virus 899 infected in African green monke... | 28689975 |
| Chikungunya virus | EC50 | = | 4000.0 | nM | 5.4 | Antiviral activity against Chikungunya virus 899 infected in African green monke... | 28689975 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28689975 | 10.1016/j.bmc.2017.06.049 | Chikungunya virus | 3 |
| 28689975 | 10.1016/j.bmc.2017.06.049 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine