Compound Detail
CHEMBL3125451
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CC(C)(C)NC(=O)Nc1nc(Cl)c(-c2ccc(Br)cc2)n(CC(=O)Nc2ccccc2C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1=O
Basic Information
| ChEMBL ID | CHEMBL3125451 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMYJFACTHRZOBB-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
784.0
MW (Da)
6.02
ALogP
8
HBA
4
HBD
168.4
PSA (Ų)
0.17
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.42 | 6.42 | 380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 380.0 | nM | 6.42 | Inhibition of full-length wild-type HCV NS3 protease | 23517538 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23517538 | 10.1021/jm301887f | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine