Compound Detail
CHEMBL5402544
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C=C1CC[C@H]2[C@@](C)(CC/C(=N\O)[C@@]2(C)COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1/C=C/C1=CCOC1=O
Basic Information
| ChEMBL ID | CHEMBL5402544 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAPPQBOZLHZAOS-QYZALEQESA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
587.8
MW (Da)
8.25
ALogP
5
HBA
1
HBD
68.1
PSA (Ų)
0.09
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.43
IC50 1 meas. best 4.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Zika virus CHEMBL4296612 | EC50 | 6.43 | 6.328 | 370.0 | 5 |
| Genome polyprotein CHEMBL4523307 | IC50 | 4.74 | 4.74 | 18340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Zika virus | EC50 | = | 370.0 | nM | 6.43 | Antiviral activity against ZIKV infected in human Huh-7 cells incubated for 48 h... | 36055002 |
| Zika virus | EC50 | = | 380.0 | nM | 6.42 | Antiviral activity against ZIKV infected in African green monkey Vero cells incu... | 36055002 |
| Zika virus | EC50 | = | 450.0 | nM | 6.35 | Antiviral activity against ZIKV infected in human A549 cells incubated for 48 hr... | 36055002 |
| Zika virus | EC50 | = | 480.0 | nM | 6.32 | Antiviral activity against ZIKV infected in African green monkey vero cells incu... | 36055002 |
| Zika virus | EC50 | = | 760.0 | nM | 6.12 | Antiviral activity against ZIKV infected in African green monkey vero cells asse... | 36055002 |
| Genome polyprotein | IC50 | = | 18340.0 | nM | 4.74 | Inhibition of ZIKV NS5 MTase activity assessed as methyltransferase reaction usi... | 36055002 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36055002 | 10.1016/j.ejmech.2022.114710 | Zika virus | 15 |
| 36055002 | 10.1016/j.ejmech.2022.114710 | Vero | 1 |
| 36055002 | 10.1016/j.ejmech.2022.114710 | Huh-7 | 1 |
| 36055002 | 10.1016/j.ejmech.2022.114710 | A549 | 1 |
| 36055002 | 10.1016/j.ejmech.2022.114710 | NS5 | 1 |
| 36055002 | 10.1016/j.ejmech.2022.114710 | Nonstructural protein 3 | 1 |
| 36055002 | 10.1016/j.ejmech.2022.114710 | Genome polyprotein | 1 |
Data from ChEMBL 36 via Core Engine