Compound Detail
CHEMBL5604456
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Basic Information
| ChEMBL ID | CHEMBL5604456 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYFHHERLTIVBRW-IBGZPJMESA-N |
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
409.9
MW (Da)
3.62
ALogP
4
HBA
3
HBD
62.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 3 CHEMBL4523954 | IC50 | 7.85 | 7.71 | 14.0 | 2 |
| NS3 CHEMBL5705861 | IC50 | 6.81 | 6.81 | 154.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 10.0 | mL.min-1.g-1 | Mus musculus |
| T1/2 | 2.888 | hr | Homo sapiens |
| T1/2 | 2.888 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural protein 3 | IC50 | = | 14.0 | nM | 7.85 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Nonstructural protein 3 | IC50 | = | 27.0 | nM | 7.57 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| NS3 | IC50 | = | 154.0 | nM | 6.81 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5665440 | ADMET | 8 |
| - | 10.6019/CHEMBL5674852 | ADMET | 4 |
| - | 10.6019/CHEMBL5604063 | Genome polyprotein | 2 |
| - | 10.6019/CHEMBL5604062 | Nonstructural protein 3 | 2 |
| - | 10.6019/CHEMBL5604061 | NS3 | 1 |
| - | 10.6019/CHEMBL5674850 | No relevant target | 1 |
| - | 10.6019/CHEMBL5674854 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine