Compound Detail
CHEMBL3125634
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CC(C)(C)NC(=O)Nc1nc(Cl)c(CCC2CCCCC2)n(CC(=O)Nc2ccccc2C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1=O
Basic Information
| ChEMBL ID | CHEMBL3125634 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJCVSSMPWLUMQS-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
739.2
MW (Da)
6.11
ALogP
8
HBA
4
HBD
168.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| NS3 protease CHEMBL4296325 | Ki | 6.77 | 6.575 | 170.0 | 2 |
| NS3 protease CHEMBL4296313 | Ki | 6.5 | 6.5 | 320.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 52.0 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 0.45 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 110.0 | nM | 6.96 | Inhibition of full-length wild-type HCV NS3 protease | 23517538 |
| NS3 protease | Ki | = | 170.0 | nM | 6.77 | Inhibition of full-length HCV NS3 protease A156T mutant | 23517538 |
| NS3 protease | Ki | = | 320.0 | nM | 6.5 | Inhibition of full-length HCV NS3 protease D168V mutant | 23517538 |
| NS3 protease | Ki | = | 420.0 | nM | 6.38 | Inhibition of full-length HCV NS3 protease R155K mutant | 23517538 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23517538 | 10.1021/jm301887f | NS3 protease | 3 |
| 23517538 | 10.1021/jm301887f | Liver microsome | 2 |
| 23517538 | 10.1021/jm301887f | Caco-2 | 1 |
| 23517538 | 10.1021/jm301887f | No relevant target | 1 |
| 23517538 | 10.1021/jm301887f | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine