Compound Detail
CHEMBL212582
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O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cccnc3-c3ccc(Cl)cc3)cc1)n2C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL212582 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCRPMXRVEWRLMT-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
538.0
MW (Da)
8.20
ALogP
5
HBA
1
HBD
77.2
PSA (Ų)
0.23
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.28
EC50 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RNA-directed RNA polymerase CHEMBL4296320 | IC50 | 7.28 | 7.28 | 53.0 | 2 |
| Hepatitis C virus CHEMBL379 | EC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RNA-directed RNA polymerase | IC50 | = | 53.0 | nM | 7.28 | Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B ... | 16854079 |
| RNA-directed RNA polymerase | IC50 | = | 53.0 | nM | 7.28 | Inhibition of Hepatitis C virus genotype 1 NS5B polymerases lacking C-terminal 4... | - |
| Hepatitis C virus | EC50 | = | 1200.0 | nM | 5.92 | 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