Compound Detail
CHEMBL4446745
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O=C(O)Cc1cccc(OS(=O)(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)c1
Basic Information
| ChEMBL ID | CHEMBL4446745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPYFJRCXKAGZMA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
539.4
MW (Da)
4.65
ALogP
7
HBA
3
HBD
164.9
PSA (Ų)
0.21
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 5 CHEMBL4295629 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
| Genome polyprotein CHEMBL4523307 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural protein 5 | IC50 | = | 26000.0 | nM | 4.58 | Inhibition of DENV3 2'-O-MTase assessed as reduction in [3H]AdoMet transfer on t... | 30368131 |
| Genome polyprotein | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of ZIKV 2'-O-MTase assessed as reduction in [3H]AdoMet transfer on to... | 30368131 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30368131 | 10.1016/j.ejmech.2018.09.056 | Nonstructural protein 5 | 1 |
| 30368131 | 10.1016/j.ejmech.2018.09.056 | Genome polyprotein | 1 |
| 30368131 | 10.1016/j.ejmech.2018.09.056 | dengue virus type 2 | 1 |
| 30368131 | 10.1016/j.ejmech.2018.09.056 | Zika virus | 1 |
| 30368131 | 10.1016/j.ejmech.2018.09.056 | Vero C1008 | 1 |
Data from ChEMBL 36 via Core Engine