Compound Detail
CHEMBL5604849
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Basic Information
| ChEMBL ID | CHEMBL5604849 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPNHZUMJIWOFPU-HSZRJFAPSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
410.0
MW (Da)
4.89
ALogP
3
HBA
3
HBD
53.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.31
EC50 1 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 3 CHEMBL4523954 | IC50 | 7.31 | 7.22 | 49.0 | 2 |
| NS3 CHEMBL5705861 | IC50 | 6.16 | 6.16 | 698.0 | 1 |
| Zika virus CHEMBL4296612 | EC50 | 5.24 | 5.24 | 5718.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural protein 3 | IC50 | = | 49.0 | nM | 7.31 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Nonstructural protein 3 | IC50 | = | 74.0 | nM | 7.13 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| NS3 | IC50 | = | 698.0 | nM | 6.16 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Zika virus | EC50 | = | 5718.0 | nM | 5.24 | Functional CPE-based assay to measure dose dependent changes in antiviral-drug i... | - |
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/CHEMBL5604064 | NS3 protease | 1 |
| - | 10.6019/CHEMBL5604065 | NS3 protease | 1 |
| - | 10.6019/CHEMBL5604066 | NS3 protease | 1 |
| - | 10.6019/CHEMBL5604061 | NS3 | 1 |
Data from ChEMBL 36 via Core Engine