Compound Detail
CHEMBL211639
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CNC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL211639 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDLAJHCAPWVRPT-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
594.1
MW (Da)
8.17
ALogP
5
HBA
2
HBD
93.5
PSA (Ų)
0.19
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.75
EC50 2 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RNA-directed RNA polymerase CHEMBL4296320 | IC50 | 7.75 | 7.75 | 18.0 | 2 |
| Hepatitis C virus CHEMBL379 | EC50 | 6.52 | 6.4 | 300.0 | 2 |
| Hepatitis C virus CHEMBL379 | IC50 | 6.19 | 6.19 | 640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RNA-directed RNA polymerase | IC50 | = | 18.0 | nM | 7.75 | Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B ... | 16854079 |
| RNA-directed RNA polymerase | IC50 | = | 18.0 | nM | 7.75 | Inhibition of Hepatitis C virus genotype 1 NS5B polymerases lacking C-terminal 4... | - |
| Hepatitis C virus | EC50 | = | 300.0 | nM | 6.52 | Antiviral activity against Hepatitis C virus subtype 1b infected in human Huh7 c... | 21507645 |
| Hepatitis C virus | EC50 | = | 530.0 | nM | 6.28 | Inhibition of HCV subgenomic RNA replication in Huh5-2 cells after 48 hrs by rep... | 16854079 |
| Hepatitis C virus | IC50 | = | 640.0 | nM | 6.19 | Inhibition of Hepatitis C virus subtype 1b NS5B activity assessed as inhibition ... | 21507645 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21507645 | 10.1016/j.bmcl.2011.03.086 | Hepatitis C virus | 2 |
| - | 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