Compound Detail
CHEMBL5604328
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N#C[C@H](Nc1cccc(-c2nn[nH]n2)c1)c1cc(Cl)cc(NC(=O)OCc2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL5604328 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JSSBXJLMGROFAC-NRFANRHFSA-N |
6
Targets
15
Activities
1
Assay Types
2
PK Parameters
13
Publications
0
Known Names
Molecular Properties
459.9
MW (Da)
4.95
ALogP
7
HBA
3
HBD
128.6
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 15 meas. best 5.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Genome polyprotein CHEMBL5980 | IC50 | 5.18 | 5.0113 | 6616.0 | 8 |
| NS3 protease CHEMBL5705863 | IC50 | 5.02 | 5.02 | 9588.0 | 1 |
| NS3 protease CHEMBL5705862 | IC50 | 5.0 | 5.0 | 10024.0 | 1 |
| NS3 protease CHEMBL5705864 | IC50 | 4.91 | 4.91 | 12446.0 | 1 |
| Nonstructural protein 3 CHEMBL4523954 | IC50 | 4.61 | 4.5933 | 24633.0 | 3 |
| NS3 CHEMBL5705861 | IC50 | 4.54 | 4.54 | 28662.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 13.64 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 2.041 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5604063 | Genome polyprotein | 8 |
| - | 10.6019/CHEMBL5665440 | ADMET | 4 |
| - | 10.6019/CHEMBL5604062 | Nonstructural protein 3 | 3 |
| - | 10.6019/CHEMBL5661943 | Zika virus | 2 |
| - | 10.6019/CHEMBL5661943 | dengue virus type 2 | 2 |
| - | 10.6019/CHEMBL5661955 | ADMET | 2 |
| - | 10.6019/CHEMBL5674852 | ADMET | 2 |
| - | 10.6019/CHEMBL5604064 | NS3 protease | 1 |
| - | 10.6019/CHEMBL5604065 | NS3 protease | 1 |
| - | 10.6019/CHEMBL5604066 | NS3 protease | 1 |
| - | 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