Compound Detail
CHEMBL254968
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CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(N(C)S(C)(=O)=O)ccc3N2)c(O)c2cccn21
Basic Information
| ChEMBL ID | CHEMBL254968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJRVHWRIEFZUAP-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
6
PK Parameters
7
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
1.81
ALogP
9
HBA
2
HBD
142.6
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.96
IC50 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 6.96 | 6.84 | 110.0 | 2 |
| Hepatitis C virus CHEMBL379 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 79.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 1063.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 16.0 | mL.min-1.kg-1 | Macaca fascicularis |
| F | 7.0 | % | Macaca fascicularis |
| T1/2 | 1.0 | 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 | = | 110.0 | nM | 6.96 | Antiviral activity against Hepatitis C virus | 20516278 |
| Hepatitis C virus | IC50 | = | 110.0 | nM | 6.96 | Inhibition of HCV 1b NS5B RNA polymerase | 18487044 |
| Hepatitis C virus | EC50 | = | 190.0 | nM | 6.72 | Antiviral activity against HCV 1b in human Huh7/C24 cells after 72 hrs by replic... | 18487044 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20516278 | 10.1128/aac.00399-10 | Hepatitis C virus | 7 |
| 18487044 | 10.1016/j.bmcl.2008.04.066 | Cynomolgus monkey | 4 |
| 18487044 | 10.1016/j.bmcl.2008.04.066 | Hepatitis C virus | 2 |
| 18487044 | 10.1016/j.bmcl.2008.04.066 | ADMET | 2 |
| 18487044 | 10.1016/j.bmcl.2008.04.066 | Liver microsomes | 2 |
| 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