Compound Detail
CHEMBL208585
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CN(C)C(=O)Nc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
Basic Information
| ChEMBL ID | CHEMBL208585 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGCIRHBWBZUBDJ-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
641.1
MW (Da)
9.04
ALogP
5
HBA
2
HBD
96.7
PSA (Ų)
0.18
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.66
EC50 1 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RNA-directed RNA polymerase CHEMBL4296320 | IC50 | 7.66 | 7.66 | 22.0 | 2 |
| Hepatitis C virus CHEMBL379 | EC50 | 6.21 | 6.21 | 620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RNA-directed RNA polymerase | IC50 | = | 22.0 | nM | 7.66 | Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B ... | 16854079 |
| RNA-directed RNA polymerase | IC50 | = | 22.0 | nM | 7.66 | Inhibition of Hepatitis C virus genotype 1 NS5B polymerases lacking C-terminal 4... | - |
| Hepatitis C virus | EC50 | = | 620.0 | nM | 6.21 | Inhibition of HCV subgenomic RNA replication in Huh5-2 cells after 48 hrs by rep... | 16854079 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-012-0186-8 | RNA-directed RNA polymerase | 2 |
| 16854079 | 10.1021/jm060269e | ADMET | 1 |
| 16854079 | 10.1021/jm060269e | Huh-5-2 | 1 |
| 16854079 | 10.1021/jm060269e | Hepatitis C virus | 1 |
| 16854079 | 10.1021/jm060269e | RNA-directed RNA polymerase | 1 |
Data from ChEMBL 36 via Core Engine