Compound Detail
CHEMBL353549
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O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL353549 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OYJUPKPIVBUVPA-VWLOTQADSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
5.71
ALogP
5
HBA
3
HBD
113.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RNA-directed RNA polymerase CHEMBL4296320 | IC50 | 7.72 | 7.06 | 19.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RNA-directed RNA polymerase | IC50 | = | 19.0 | nM | 7.72 | Binding affinity to HCV NS5B polymerase | 30639895 |
| RNA-directed RNA polymerase | IC50 | = | 400.0 | nM | 6.4 | Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase acti... | 15013003 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15013003 | 10.1016/j.bmcl.2003.12.032 | DNA-directed RNA polymerase subunit beta | 2 |
| 17088480 | 10.1128/aac.00498-06 | Unchecked | 2 |
| 15013003 | 10.1016/j.bmcl.2003.12.032 | RNA-directed RNA polymerase | 1 |
| 15633995 | 10.1021/jm0400101 | Genome polyprotein | 1 |
| 30639895 | 10.1016/j.ejmech.2018.12.045 | RNA-directed RNA polymerase | 1 |
Data from ChEMBL 36 via Core Engine