Compound Detail
CHEMBL1222749
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Cc1c(Cl)nc(NC(=O)OC(C)(C)C)c(=O)n1C(C(=O)Nc1ccccc1C(=O)NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL1222749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZGOFPDZMMTZLV-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
720.1
MW (Da)
5.92
ALogP
9
HBA
3
HBD
165.6
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NS3 protease CHEMBL4296325 | Ki | 5.82 | 5.82 | 1500.0 | 1 |
| NS3 protease CHEMBL4296313 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.42 | 5.42 | 3800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NS3 protease | Ki | = | 1500.0 | nM | 5.82 | Inhibition of HCV NS3 protease A156T mutant by FRET assay | 20673728 |
| NS3 protease | Ki | = | 1700.0 | nM | 5.77 | Inhibition of HCV NS3 protease D168V mutant by FRET assay | 20673728 |
| Unchecked | Ki | = | 3800.0 | nM | 5.42 | Inhibition of HCV NS3 protease by FRET assay | 20673728 |
| Unchecked | Ki | = | 3800.0 | nM | 5.42 | Inhibition of full-length wild-type HCV NS3 protease | 23517538 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20673728 | 10.1016/j.bmc.2010.06.101 | NS3 protease | 2 |
| 20673728 | 10.1016/j.bmc.2010.06.101 | Unchecked | 1 |
| 23517538 | 10.1021/jm301887f | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine