Compound Detail
CHEMBL258459
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CC(C)(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O
Basic Information
| ChEMBL ID | CHEMBL258459 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNKHUPLFRJHZRH-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
6
PK Parameters
8
Publications
0
Known Names
Molecular Properties
551.7
MW (Da)
3.05
ALogP
10
HBA
3
HBD
159.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
EC50 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 7.8 | 7.8 | 16.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 241.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 17640.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 5.0 | mL.min-1.kg-1 | Macaca fascicularis |
| F | 1.0 | % | Macaca fascicularis |
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 0.3667 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | IC50 | = | 10.0 | nM | 8.0 | Inhibition of HCV 1b NS5B RNA polymerase | 18457949 |
| Hepatitis C virus | EC50 | = | 16.0 | nM | 7.8 | Antiviral activity against HCV 1b in human Huh7/C24 cells after 72 hrs by replic... | 18457949 |
| Unchecked | IC50 | = | 59.0 | nM | 7.23 | Inhibition of HCV 1a NS5B RNA polymerase | 18457949 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18457949 | 10.1016/j.bmcl.2008.02.072 | Cynomolgus monkey | 5 |
| 18457949 | 10.1016/j.bmcl.2008.02.072 | ADMET | 2 |
| 18457949 | 10.1016/j.bmcl.2008.02.072 | Hepatitis C virus | 2 |
| 18457949 | 10.1016/j.bmcl.2008.02.072 | Caco-2 | 2 |
| 18457949 | 10.1016/j.bmcl.2008.02.072 | Liver microsomes | 1 |
| 18457949 | 10.1016/j.bmcl.2008.02.072 | Unchecked | 1 |
| 18457949 | 10.1016/j.bmcl.2008.02.072 | No relevant target | 1 |
| 18457949 | 10.1016/j.bmcl.2008.02.072 | Nucleic Acid | 1 |
Data from ChEMBL 36 via Core Engine