Compound Detail
CHEMBL404096
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CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)C4CC4)ccc3N2)c(O)c2cccn21
Basic Information
| ChEMBL ID | CHEMBL404096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKDHYLKVSMYIBX-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
2.32
ALogP
9
HBA
3
HBD
151.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.02
IC50 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 7.02 | 7.02 | 96.0 | 1 |
| Hepatitis C virus CHEMBL379 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 141.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 3774.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 5.0 | mL.min-1.kg-1 | Macaca fascicularis |
| F | 4.0 | % | Macaca fascicularis |
| T1/2 | 0.9833 | hr | Homo sapiens |
| T1/2 | 1.0 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 96.0 | nM | 7.02 | Antiviral activity against HCV 1b in human Huh7/C24 cells after 72 hrs by replic... | 18487044 |
| Hepatitis C virus | IC50 | = | 160.0 | nM | 6.8 | Inhibition of HCV 1b NS5B RNA polymerase | 18487044 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18487044 | 10.1016/j.bmcl.2008.04.066 | Cynomolgus monkey | 4 |
| 18487044 | 10.1016/j.bmcl.2008.04.066 | ADMET | 3 |
| 18487044 | 10.1016/j.bmcl.2008.04.066 | Hepatitis C virus | 2 |
| 18487044 | 10.1016/j.bmcl.2008.04.066 | Liver microsomes | 1 |
| 18487044 | 10.1016/j.bmcl.2008.04.066 | No relevant target | 1 |
| 18487044 | 10.1016/j.bmcl.2008.04.066 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine