Compound Detail
CHEMBL257959
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CC(C)=Cc1nn(CCC(C)(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1O
Basic Information
| ChEMBL ID | CHEMBL257959 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODPIHZDAKWIIIO-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
2.74
ALogP
9
HBA
3
HBD
159.8
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 7.8 | 7.8 | 16.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 2.0 | % | Macaca fascicularis |
| T1/2 | 0.35 | hr | Homo sapiens |
| T1/2 | 0.2833 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 16.0 | nM | 7.8 | Antiviral activity against HCV 1b replicon in human Huh7/C24 cells after 72 hrs | 18442904 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18442904 | 10.1016/j.bmcl.2008.04.005 | ADMET | 2 |
| 18442904 | 10.1016/j.bmcl.2008.04.005 | Caco-2 | 2 |
| 18442904 | 10.1016/j.bmcl.2008.04.005 | Cynomolgus monkey | 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 |
Data from ChEMBL 36 via Core Engine