Compound Detail
CHEMBL5604156
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Basic Information
| ChEMBL ID | CHEMBL5604156 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQVBRWVUKDQFJQ-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
8
PK Parameters
10
Publications
0
Known Names
Molecular Properties
322.3
MW (Da)
3.07
ALogP
3
HBA
3
HBD
69.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.64
EC50 1 meas. best 5.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 3 CHEMBL4523954 | IC50 | 7.64 | 7.555 | 23.0 | 2 |
| NS3 CHEMBL5705861 | IC50 | 6.16 | 6.16 | 691.0 | 1 |
| dengue virus type 2 CHEMBL613966 | EC50 | 5.95 | 5.95 | 1111.0 | 1 |
| Genome polyprotein CHEMBL5980 | IC50 | 4.13 | 4.13 | 74690.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 35.24 | mL.min-1.g-1 | Homo sapiens |
| CL | 545.43 | mL.min-1.g-1 | Mus musculus |
| CL | 36.32 | mL.min-1.g-1 | Homo sapiens |
| CL | 553.46 | mL.min-1.g-1 | Mus musculus |
| T1/2 | 0.79 | hr | Homo sapiens |
| T1/2 | 0.05103 | hr | Mus musculus |
| T1/2 | 0.7664 | hr | Homo sapiens |
| T1/2 | 0.0503 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural protein 3 | IC50 | = | 23.0 | nM | 7.64 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Nonstructural protein 3 | IC50 | = | 34.0 | nM | 7.47 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| NS3 | IC50 | = | 691.0 | nM | 6.16 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| dengue virus type 2 | EC50 | = | 1111.0 | nM | 5.95 | Functional assay to measure dose dependent changes in antiviral-drug inhibitory ... | - |
| Genome polyprotein | IC50 | = | 74690.0 | nM | 4.13 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5665440 | ADMET | 16 |
| - | 10.6019/CHEMBL5674852 | ADMET | 8 |
| - | 10.6019/CHEMBL5674854 | No relevant target | 3 |
| - | 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/CHEMBL5674850 | No relevant target | 2 |
| - | 10.6019/CHEMBL5604061 | NS3 | 1 |
Data from ChEMBL 36 via Core Engine