Compound Detail
CHEMBL1783101
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Basic Information
| ChEMBL ID | CHEMBL1783101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVPUSKFBJNVTFX-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
374.4
MW (Da)
5.01
ALogP
3
HBA
2
HBD
71.3
PSA (Ų)
0.66
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.77
IC50 2 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 5A CHEMBL3307224 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Hepatitis C virus CHEMBL379 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 6.77 | 6.67 | 170.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 823.77 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 35.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 35.0 | ml.min/kg | Rattus norvegicus |
| F | 17.6 | % | Rattus norvegicus |
| F | 17.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | IC50 | = | 70.0 | nM | 7.16 | Inhibition of HCV genotype 1b NS5B polymerase expressed in Escherichia coli BL21... | 21486696 |
| Nonstructural protein 5A | IC50 | = | 70.0 | nM | 7.16 | Binding affinity to HCV NS5A polymerase | 30639895 |
| Hepatitis C virus | EC50 | = | 170.0 | nM | 6.77 | Antiviral activity against HCV genotype 1b expressing NS5B S365A mutant variant | 27501244 |
| Hepatitis C virus | EC50 | = | 240.0 | nM | 6.62 | Antiviral activity against HCV infected in human Huh7 cells assessed as inhibiti... | 21486696 |
| Hepatitis C virus | EC50 | = | 240.0 | nM | 6.62 | Antiviral activity against HCV | 30639895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21486696 | 10.1016/j.bmcl.2011.03.067 | Rattus norvegicus | 3 |
| 27501244 | 10.1021/acs.jmedchem.6b00915 | Hepatitis C virus | 3 |
| 21486696 | 10.1016/j.bmcl.2011.03.067 | Hepatitis C virus | 2 |
| 27501244 | 10.1021/acs.jmedchem.6b00915 | ADMET | 2 |
| 30639895 | 10.1016/j.ejmech.2018.12.045 | Hepatitis C virus | 1 |
| 30639895 | 10.1016/j.ejmech.2018.12.045 | Nonstructural protein 5A | 1 |
Data from ChEMBL 36 via Core Engine