Compound Detail
CHEMBL5605142
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C=CC[C@H](Nc1cc(Cl)cc(NC(=O)OCc2ccccc2)c1)c1cccc(-c2nn[nH]n2)c1
Basic Information
| ChEMBL ID | CHEMBL5605142 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJIWDSOWOZMKRU-QHCPKHFHSA-N |
8
Targets
19
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
474.9
MW (Da)
6.00
ALogP
6
HBA
3
HBD
104.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 17 meas. best 5.38
EC50 2 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| dengue virus type 2 CHEMBL613966 | EC50 | 6.35 | 6.35 | 449.0 | 1 |
| Genome polyprotein CHEMBL5980 | IC50 | 5.38 | 5.224 | 4151.0 | 10 |
| NS3 protease CHEMBL5705862 | IC50 | 5.19 | 5.19 | 6406.0 | 1 |
| NS3 protease CHEMBL5705863 | IC50 | 5.19 | 5.19 | 6430.0 | 1 |
| NS3 protease CHEMBL5705864 | IC50 | 5.11 | 5.11 | 7778.0 | 1 |
| Nonstructural protein 3 CHEMBL4523954 | IC50 | 5.01 | 4.9467 | 9863.0 | 3 |
| Zika virus CHEMBL4296612 | EC50 | 4.85 | 4.85 | 14204.0 | 1 |
| NS3 CHEMBL5705861 | IC50 | 4.84 | 4.84 | 14447.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5604063 | Genome polyprotein | 10 |
| - | 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/CHEMBL5604064 | NS3 protease | 1 |
| - | 10.6019/CHEMBL5604065 | NS3 protease | 1 |
| - | 10.6019/CHEMBL5604066 | NS3 protease | 1 |
| - | 10.6019/CHEMBL5604061 | NS3 | 1 |
Data from ChEMBL 36 via Core Engine