Compound Detail
CHEMBL5604232
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O=C(Nc1cc2c(c(-c3c[nH]c(=O)c(F)c3)c1)CNC2)c1cc(F)cc2[nH]ncc12
Basic Information
| ChEMBL ID | CHEMBL5604232 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZGYWQZLYASODN-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
4
PK Parameters
10
Publications
0
Known Names
Molecular Properties
407.4
MW (Da)
3.05
ALogP
4
HBA
4
HBD
102.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 3 CHEMBL4523954 | IC50 | 7.82 | 7.71 | 15.0 | 2 |
| NS3 CHEMBL5705861 | IC50 | 6.17 | 6.17 | 668.0 | 1 |
| Genome polyprotein CHEMBL5980 | IC50 | 4.41 | 4.2467 | 38635.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 242.67 | mL.min-1.g-1 | Mus musculus |
| T1/2 | 2.888 | hr | Homo sapiens |
| T1/2 | 0.1147 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural protein 3 | IC50 | = | 15.0 | nM | 7.82 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Nonstructural protein 3 | IC50 | = | 25.0 | nM | 7.6 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| NS3 | IC50 | = | 668.0 | nM | 6.17 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Genome polyprotein | IC50 | = | 38635.0 | nM | 4.41 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Genome polyprotein | IC50 | = | 68436.0 | nM | 4.17 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Genome polyprotein | IC50 | = | 68570.0 | nM | 4.16 | 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 | 3 |
| - | 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/CHEMBL5604061 | NS3 | 1 |
| - | 10.6019/CHEMBL5674850 | No relevant target | 1 |
| - | 10.6019/CHEMBL5674854 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine