Compound Detail
CHEMBL2431369
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COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)CO
Basic Information
| ChEMBL ID | CHEMBL2431369 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSXXJWCUYQQNQT-JXMROGBWSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
3.86
ALogP
5
HBA
3
HBD
108.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.52
IC50 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 8.52 | 8.3233 | 3.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | IC50 | = | 1.0 | nM | 9.0 | Inhibition of N-terminal 6-his tagged HCV isolate Con1 NS5B5 polymerase containi... | 24069953 |
| Hepatitis C virus | EC50 | = | 3.0 | nM | 8.52 | Antiviral activity against Hepatitis C virus isolate Con1 infected in human 2209... | 24069953 |
| Hepatitis C virus | EC50 | = | 5.0 | nM | 8.3 | Antiviral activity against Hepatitis C virus isolate H77 infected in human 2209-... | 24069953 |
| Hepatitis C virus | EC50 | = | 7.0 | nM | 8.15 | Antiviral activity against Hepatitis C virus isolate Con1 infected in human 2209... | 24069953 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24069953 | 10.1021/jm401266k | Hepatitis C virus | 5 |
| 24069953 | 10.1021/jm401266k | Caco-2 | 2 |
Data from ChEMBL 36 via Core Engine