Compound Detail
CHEMBL4217481
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CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)O[C@@H](CS(C)(=O)=O)CN3S(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL4217481 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCQOPPOYJPHFQB-XJKSGUPXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
524.6
MW (Da)
2.87
ALogP
7
HBA
1
HBD
123.0
PSA (Ų)
0.54
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RNA-directed RNA polymerase CHEMBL4296320 | EC50 | 7.89 | 7.89 | 13.0 | 1 |
| Nonstructural protein 5A CHEMBL3307224 | EC50 | 7.24 | 7.24 | 57.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RNA-directed RNA polymerase | EC50 | = | 13.0 | nM | 7.89 | Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon ce... | 29422387 |
| Nonstructural protein 5A | EC50 | = | 57.0 | nM | 7.24 | Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon ce... | 29422387 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29422387 | 10.1016/j.bmcl.2018.01.029 | Nonstructural protein 5A | 1 |
| 29422387 | 10.1016/j.bmcl.2018.01.029 | RNA-directed RNA polymerase | 1 |
Data from ChEMBL 36 via Core Engine