Compound Detail
CHEMBL401974
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CC(C)CCn1c(=O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)c(O)c2cccn21
Basic Information
| ChEMBL ID | CHEMBL401974 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FTVCONULIKITPZ-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
7
PK Parameters
11
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
1.59
ALogP
9
HBA
3
HBD
151.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 8.07 | 8.07 | 8.5 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 83.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | - | - | Macaca fascicularis |
| CL | - | - | Macaca fascicularis |
| F | - | % | Macaca fascicularis |
| F | - | % | Macaca fascicularis |
| T1/2 | 0.7 | 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 | = | 8.5 | nM | 8.07 | Antiviral activity against HCV 1b in human Huh7/C24 cells after 72 hrs by replic... | 18487044 |
| Hepatitis C virus | EC50 | = | 8.5 | nM | 8.07 | Antiviral activity against HCV 1b BK delta21 in Huh7/C24 cells after 72 hrs by r... | 18662878 |
| Hepatitis C virus | EC50 | = | 8.5 | nM | 8.07 | Antiviral activity against HCV 1b infected in human Huh7/C24 cells after 72 hrs ... | 19500983 |
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 |
| 18662878 | 10.1016/j.bmcl.2008.07.014 | 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 |
| 18662878 | 10.1016/j.bmcl.2008.07.014 | Caco-2 | 1 |
| 18662878 | 10.1016/j.bmcl.2008.07.014 | Cynomolgus monkey | 1 |
| 19500983 | 10.1016/j.bmcl.2009.05.022 | Unchecked | 1 |
| 19500983 | 10.1016/j.bmcl.2009.05.022 | Hepatitis C virus | 1 |
Data from ChEMBL 36 via Core Engine