Compound Detail
CHEMBL4204025
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CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)O[C@H](CO)CN3S(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL4204025 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LEGFVEQZPWXYTI-WFASDCNBSA-N |
2
Targets
5
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
2.82
ALogP
6
HBA
2
HBD
109.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RNA-directed RNA polymerase CHEMBL4296320 | EC50 | 8.52 | 8.1775 | 3.0 | 4 |
| Nonstructural protein 5A CHEMBL3307224 | EC50 | 8.05 | 8.05 | 9.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 759.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 22.0 | mg/ml/kg | Rattus norvegicus |
| F | 73.0 | % | Rattus norvegicus |
| T1/2 | 1.32 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RNA-directed RNA polymerase | EC50 | = | 3.0 | nM | 8.52 | Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon ce... | 29422387 |
| RNA-directed RNA polymerase | EC50 | = | 6.0 | nM | 8.22 | Inhibition of HCV genotype 3a NS5B polymerase infected in human HuH7 replicon ce... | 29422387 |
| Nonstructural protein 5A | EC50 | = | 9.0 | nM | 8.05 | Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon ce... | 29422387 |
| RNA-directed RNA polymerase | EC50 | = | 9.0 | nM | 8.05 | Inhibition of HCV genotype 4a NS5B polymerase infected in human HuH7 replicon ce... | 29422387 |
| RNA-directed RNA polymerase | EC50 | = | 12.0 | nM | 7.92 | Inhibition of HCV genotype 2a NS5B polymerase infected in human HuH7 replicon ce... | 29422387 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29422387 | 10.1016/j.bmcl.2018.01.029 | Rattus norvegicus | 5 |
| 29422387 | 10.1016/j.bmcl.2018.01.029 | RNA-directed RNA polymerase | 4 |
| 29422387 | 10.1016/j.bmcl.2018.01.029 | ADMET | 2 |
| 29422387 | 10.1016/j.bmcl.2018.01.029 | Nonstructural protein 5A | 1 |
| 29422387 | 10.1016/j.bmcl.2018.01.029 | Huh-7 | 1 |
Data from ChEMBL 36 via Core Engine