Compound Detail
CHEMBL5598812
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Basic Information
| ChEMBL ID | CHEMBL5598812 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMFOBUIJBXNTBC-DHIUTWEWSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
426.0
MW (Da)
4.27
ALogP
4
HBA
3
HBD
62.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 3 CHEMBL4523954 | IC50 | 7.28 | 7.215 | 53.0 | 2 |
| NS3 CHEMBL5705861 | IC50 | 6.3 | 6.3 | 498.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural protein 3 | IC50 | = | 53.0 | nM | 7.28 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Nonstructural protein 3 | IC50 | = | 71.0 | nM | 7.15 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| NS3 | IC50 | = | 498.0 | nM | 6.3 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5661943 | Zika virus | 6 |
| - | 10.6019/CHEMBL5661955 | ADMET | 6 |
| - | 10.6019/CHEMBL5661943 | dengue virus type 2 | 4 |
| - | 10.6019/CHEMBL5598561 | Nonstructural protein 3 | 3 |
| - | 10.6019/CHEMBL5604063 | Genome polyprotein | 2 |
| - | 10.6019/CHEMBL5604062 | Nonstructural protein 3 | 2 |
| - | 10.6019/CHEMBL5604061 | NS3 | 1 |
Data from ChEMBL 36 via Core Engine