Compound Detail
CHEMBL5414044
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C=C1CC[C@H]2[C@@](C)(CC/C(=N\O)[C@@]2(C)COC(c2ccccc2)c2ccccc2)[C@@H]1/C=C/C1=CCOC1=O
Basic Information
| ChEMBL ID | CHEMBL5414044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNJXJQYXVDCGSC-IBXYCOHGSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
511.7
MW (Da)
7.05
ALogP
5
HBA
1
HBD
68.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.46
IC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Zika virus CHEMBL4296612 | EC50 | 5.46 | 5.46 | 3490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Zika virus | EC50 | = | 3490.0 | nM | 5.46 | Antiviral activity against ZIKV infected in African green monkey vero cells asse... | 36055002 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36055002 | 10.1016/j.ejmech.2022.114710 | Zika virus | 1 |
| 36055002 | 10.1016/j.ejmech.2022.114710 | Genome polyprotein | 1 |
Data from ChEMBL 36 via Core Engine