Compound Detail
CHEMBL390883
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CC(=O)N(c1ccc(N2CCOCC2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL390883 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FPCOZRWDVAYAIQ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
628.8
MW (Da)
7.22
ALogP
7
HBA
1
HBD
97.1
PSA (Ų)
0.21
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.57
IC50 2 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 5A CHEMBL3307224 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 6.57 | 6.57 | 270.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 42.0 | nM | 7.38 | Inhibition of HCV NS5B polymerase | 17383878 |
| Nonstructural protein 5A | IC50 | = | 42.0 | nM | 7.38 | Binding affinity to HCV NS5A polymerase | 30639895 |
| Hepatitis C virus | EC50 | = | 270.0 | nM | 6.57 | Antiviral activity against HCV in Huh-5-2 cells by replicon assay | 17383878 |
| Hepatitis C virus | EC50 | = | 270.0 | nM | 6.57 | Antiviral activity against HCV | 30639895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17383878 | 10.1016/j.bmcl.2007.03.027 | Unchecked | 2 |
| 17383878 | 10.1016/j.bmcl.2007.03.027 | Hepatitis C virus | 1 |
| 17383878 | 10.1016/j.bmcl.2007.03.027 | Huh-5-2 | 1 |
| 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