Compound Detail
CHEMBL5598647
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Basic Information
| ChEMBL ID | CHEMBL5598647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHUGPNNQSPTSSU-OAQYLSRUSA-N |
3
Targets
5
Activities
2
Assay Types
7
PK Parameters
12
Publications
0
Known Names
Molecular Properties
394.9
MW (Da)
4.00
ALogP
4
HBA
3
HBD
77.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.43
EC50 2 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 3 CHEMBL4523954 | IC50 | 7.43 | 7.355 | 37.0 | 2 |
| NS3 CHEMBL5705861 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| Zika virus CHEMBL4296612 | EC50 | 5.6 | 5.49 | 2536.0 | 2 |
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 |
| Fu | 0.9 | - | Bos taurus |
| Fu | 0.19 | - | Mus musculus |
| Fu | 0.07 | - | Homo sapiens |
| 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 | = | 37.0 | nM | 7.43 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Nonstructural protein 3 | IC50 | = | 52.0 | nM | 7.28 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| NS3 | IC50 | = | 430.0 | nM | 6.37 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Zika virus | EC50 | = | 2536.0 | nM | 5.6 | Functional immunofluorescence assay to measure dose dependent changes in antivir... | - |
| Zika virus | EC50 | = | 4217.0 | nM | 5.38 | Functional CPE-based assay to measure dose dependent changes in antiviral-drug i... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5674856 | ADMET | 15 |
| - | 10.6019/CHEMBL5665440 | ADMET | 8 |
| - | 10.6019/CHEMBL5661943 | Zika virus | 6 |
| - | 10.6019/CHEMBL5661955 | ADMET | 6 |
| - | 10.6019/CHEMBL5661943 | dengue virus type 2 | 4 |
| - | 10.6019/CHEMBL5674852 | ADMET | 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 |
| - | 10.6019/CHEMBL5674850 | No relevant target | 1 |
| - | 10.6019/CHEMBL5674854 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine