Compound Detail
CHEMBL401595
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CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(N(C)S(C)(=O)=O)ccc3N2)c1=O
Basic Information
| ChEMBL ID | CHEMBL401595 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYZXNEQQUVOTPI-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
10
PK Parameters
14
Publications
0
Known Names
Molecular Properties
551.7
MW (Da)
2.68
ALogP
10
HBA
2
HBD
151.0
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.89
IC50 3 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | IC50 | 7.64 | 7.64 | 23.0 | 2 |
| Hepatitis C virus CHEMBL379 | EC50 | 6.89 | 6.89 | 130.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 72.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 605.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 27.8 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 19.94 | nM | Macaca fascicularis |
| F | 12.0 | % | Macaca fascicularis |
| F | 12.0 | % | Macaca fascicularis |
| T1/2 | 0.4667 | hr | Homo sapiens |
| T1/2 | 0.1667 | hr | Macaca mulatta |
| T1/2 | 0.4667 | hr | Homo sapiens |
| Tmax | 6.0 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | IC50 | = | 23.0 | nM | 7.64 | Inhibition of HCV 1b NS5B RNA polymerase | 18457949 |
| Hepatitis C virus | IC50 | = | 23.0 | nM | 7.64 | Inhibition of HCV 1b BK delta21 NS5B delta21 polymerase | 18662878 |
| Hepatitis C virus | EC50 | = | 130.0 | nM | 6.89 | Antiviral activity against HCV 1b replicon in human Huh7/C24 cells after 72 hrs | 18442904 |
| Hepatitis C virus | EC50 | = | 130.0 | nM | 6.89 | Antiviral activity against HCV 1b in human Huh7/C24 cells after 72 hrs by replic... | 18457949 |
| Hepatitis C virus | EC50 | = | 130.0 | nM | 6.89 | Antiviral activity against HCV 1b BK delta21 in Huh7/C24 cells after 72 hrs by r... | 18662878 |
| Unchecked | IC50 | = | 460.0 | nM | 6.34 | Inhibition of HCV 1a NS5B RNA polymerase | 18457949 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18442904 | 10.1016/j.bmcl.2008.04.005 | Cynomolgus monkey | 8 |
| 18442904 | 10.1016/j.bmcl.2008.04.005 | ADMET | 2 |
| 18442904 | 10.1016/j.bmcl.2008.04.005 | Caco-2 | 2 |
| 18457949 | 10.1016/j.bmcl.2008.02.072 | Hepatitis C virus | 2 |
| 18662878 | 10.1016/j.bmcl.2008.07.014 | Hepatitis C virus | 2 |
| 18442904 | 10.1016/j.bmcl.2008.04.005 | Hepatitis C virus | 1 |
| 18442904 | 10.1016/j.bmcl.2008.04.005 | Liver microsomes | 1 |
| 18442904 | 10.1016/j.bmcl.2008.04.005 | No relevant target | 1 |
| 18442904 | 10.1016/j.bmcl.2008.04.005 | Nucleic Acid | 1 |
| 18457949 | 10.1016/j.bmcl.2008.02.072 | ADMET | 1 |
| 18457949 | 10.1016/j.bmcl.2008.02.072 | Liver microsomes | 1 |
| 18457949 | 10.1016/j.bmcl.2008.02.072 | Unchecked | 1 |
| 18662878 | 10.1016/j.bmcl.2008.07.014 | Caco-2 | 1 |
| 18662878 | 10.1016/j.bmcl.2008.07.014 | Cynomolgus monkey | 1 |
Data from ChEMBL 36 via Core Engine