Compound Detail
CHEMBL5433920
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O=C1[C@@H]2CCCN2[C@@H](c2ccc([C@H]3C[C@@H](O)[C@@H](CO)O3)cc2)N1c1ccc([N+](=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL5433920 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIYFEFKDZSNVNN-ZSYZGHEHSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
439.5
MW (Da)
2.29
ALogP
7
HBA
2
HBD
116.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 5.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Zika virus CHEMBL4296612 | EC50 | 5.65 | 5.3833 | 2260.0 | 3 |
| Usutu virus CHEMBL4296609 | EC50 | 5.6 | 5.4 | 2530.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Zika virus | EC50 | = | 2260.0 | nM | 5.65 | Antiviral activity against ZIKV MR766 infected in human Huh-7 cells assessed as ... | 36623328 |
| Usutu virus | EC50 | = | 2530.0 | nM | 5.6 | Antiviral activity against USUV 3345 isolate Arb276 infected in African green mo... | 36623328 |
| Usutu virus | EC50 | = | 3910.0 | nM | 5.41 | Antiviral activity against USUV 3345 isolate Arb276 infected in human Huh-7 cell... | 36623328 |
| Zika virus | EC50 | = | 3950.0 | nM | 5.4 | Antiviral activity against ZIKV MR766 infected in human A549 cells assessed as r... | 36623328 |
| Usutu virus | EC50 | = | 6420.0 | nM | 5.19 | Antiviral activity against USUV 3345 isolate Arb276 infected in human A549 cells... | 36623328 |
| Zika virus | EC50 | = | 7960.0 | nM | 5.1 | 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