Compound Detail
CHEMBL5428177
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O=C1C[C@H](c2ccc([C@H]3N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]4CCCN43)cc2)O[C@@H]1CO
Basic Information
| ChEMBL ID | CHEMBL5428177 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BILUSVJWABQTIL-BDKRGJGYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
437.4
MW (Da)
2.50
ALogP
7
HBA
1
HBD
113.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 5.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Zika virus CHEMBL4296612 | EC50 | 5.63 | 5.3533 | 2360.0 | 3 |
| Usutu virus CHEMBL4296609 | EC50 | 5.56 | 5.3767 | 2760.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Zika virus | EC50 | = | 2360.0 | nM | 5.63 | Antiviral activity against ZIKV MR766 infected in human Huh-7 cells assessed as ... | 36623328 |
| Usutu virus | EC50 | = | 2760.0 | nM | 5.56 | Antiviral activity against USUV 3345 isolate Arb276 infected in African green mo... | 36623328 |
| Zika virus | EC50 | = | 3800.0 | nM | 5.42 | Antiviral activity against ZIKV MR766 infected in human A549 cells assessed as r... | 36623328 |
| Usutu virus | EC50 | = | 4000.0 | nM | 5.4 | Antiviral activity against USUV 3345 isolate Arb276 infected in human Huh-7 cell... | 36623328 |
| Usutu virus | EC50 | = | 6820.0 | nM | 5.17 | Antiviral activity against USUV 3345 isolate Arb276 infected in human A549 cells... | 36623328 |
| Zika virus | EC50 | = | 9730.0 | nM | 5.01 | Antiviral activity against ZIKV MR766 infected in African green monkey Vero cell... | 36623328 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36623328 | 10.1016/j.ejmech.2022.115081 | Zika virus | 13 |
| 36623328 | 10.1016/j.ejmech.2022.115081 | Usutu virus | 12 |
| 36623328 | 10.1016/j.ejmech.2022.115081 | ADMET | 6 |
| 36623328 | 10.1016/j.ejmech.2022.115081 | No relevant target | 3 |
| 36623328 | 10.1016/j.ejmech.2022.115081 | Vero | 2 |
| 36623328 | 10.1016/j.ejmech.2022.115081 | A549 | 2 |
| 36623328 | 10.1016/j.ejmech.2022.115081 | Huh-7 | 2 |
| 36623328 | 10.1016/j.ejmech.2022.115081 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine