Compound Detail
CHEMBL5604914
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Basic Information
| ChEMBL ID | CHEMBL5604914 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFQXSMXZJWNBEQ-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
2
PK Parameters
10
Publications
0
Known Names
Molecular Properties
431.9
MW (Da)
4.90
ALogP
4
HBA
2
HBD
92.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.37
EC50 1 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Genome polyprotein CHEMBL5980 | IC50 | 5.37 | 5.29 | 4245.0 | 2 |
| Zika virus CHEMBL4296612 | EC50 | 5.01 | 5.01 | 9757.0 | 1 |
| NS3 CHEMBL5705861 | IC50 | 4.9 | 4.9 | 12554.0 | 1 |
| Nonstructural protein 3 CHEMBL4523954 | IC50 | 4.86 | 4.845 | 13758.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 119.36 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 0.2332 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Genome polyprotein | IC50 | = | 4245.0 | nM | 5.37 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Genome polyprotein | IC50 | = | 6134.0 | nM | 5.21 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Zika virus | EC50 | = | 9757.0 | nM | 5.01 | Functional immunofluorescence assay to measure dose dependent changes in antivir... | - |
| NS3 | IC50 | = | 12554.0 | nM | 4.9 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Nonstructural protein 3 | IC50 | = | 13758.0 | nM | 4.86 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Nonstructural protein 3 | IC50 | = | 14683.0 | nM | 4.83 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5661943 | Zika virus | 4 |
| - | 10.6019/CHEMBL5661943 | dengue virus type 2 | 4 |
| - | 10.6019/CHEMBL5661955 | ADMET | 4 |
| - | 10.6019/CHEMBL5665440 | ADMET | 4 |
| - | 10.6019/CHEMBL5604062 | Nonstructural protein 3 | 2 |
| - | 10.6019/CHEMBL5604063 | Genome polyprotein | 2 |
| - | 10.6019/CHEMBL5674852 | ADMET | 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