Compound Detail
CHEMBL5605366
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Basic Information
| ChEMBL ID | CHEMBL5605366 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXMYZXOHVWFIQO-OAQYLSRUSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
425.9
MW (Da)
3.27
ALogP
5
HBA
4
HBD
91.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.68
EC50 1 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 3 CHEMBL4523954 | IC50 | 7.68 | 7.6 | 21.0 | 2 |
| NS3 CHEMBL5705861 | IC50 | 6.94 | 6.94 | 115.0 | 1 |
| Zika virus CHEMBL4296612 | EC50 | 4.77 | 4.77 | 16842.0 | 1 |
| NS3 protease CHEMBL5705863 | IC50 | 4.4 | 4.4 | 39513.0 | 1 |
| NS3 protease CHEMBL5705864 | IC50 | 4.36 | 4.36 | 43867.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural protein 3 | IC50 | = | 21.0 | nM | 7.68 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Nonstructural protein 3 | IC50 | = | 30.0 | nM | 7.52 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| NS3 | IC50 | = | 115.0 | nM | 6.94 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Zika virus | EC50 | = | 16842.0 | nM | 4.77 | Functional CPE-based assay to measure dose dependent changes in antiviral-drug i... | - |
| NS3 protease | IC50 | = | 39513.0 | nM | 4.4 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| NS3 protease | IC50 | = | 43867.0 | nM | 4.36 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5604063 | Genome polyprotein | 2 |
| - | 10.6019/CHEMBL5604062 | Nonstructural protein 3 | 2 |
| - | 10.6019/CHEMBL5661943 | Zika virus | 2 |
| - | 10.6019/CHEMBL5661943 | dengue virus type 2 | 2 |
| - | 10.6019/CHEMBL5661955 | ADMET | 2 |
| - | 10.6019/CHEMBL5604061 | NS3 | 1 |
| - | 10.6019/CHEMBL5604064 | NS3 protease | 1 |
| - | 10.6019/CHEMBL5604065 | NS3 protease | 1 |
| - | 10.6019/CHEMBL5604066 | NS3 protease | 1 |
Data from ChEMBL 36 via Core Engine