Compound Detail
CHEMBL457176
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CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c(-c3cccs3)nn(CC3CCCC3)c1=O)N2
Basic Information
| ChEMBL ID | CHEMBL457176 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSLFPOOHRVKICE-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
548.7
MW (Da)
3.44
ALogP
10
HBA
3
HBD
147.5
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.82
IC50 1 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 7.82 | 7.82 | 15.0 | 1 |
| Hepatitis C virus CHEMBL379 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.7167 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 15.0 | nM | 7.82 | Antiviral activity against HCV 1b BK delta21 in Huh7/C24 cells after 72 hrs by r... | 18662878 |
| Hepatitis C virus | IC50 | = | 39.0 | nM | 7.41 | Inhibition of HCV 1b BK delta21 NS5B delta21 polymerase | 18662878 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18662878 | 10.1016/j.bmcl.2008.07.014 | Hepatitis C virus | 2 |
| 18662878 | 10.1016/j.bmcl.2008.07.014 | ADMET | 1 |
| 18662878 | 10.1016/j.bmcl.2008.07.014 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine