Compound Detail
CHEMBL2146090
DANOPREVIR SODIUM Enter ChEMBL ID:
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CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)[N-]S(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.[Na+]
Basic Information
| ChEMBL ID | CHEMBL2146090 |
| Name | DANOPREVIR SODIUM |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXYYUDQAGCVAGJ-HHGSPMIASA-M |
| Parent Compound | CHEMBL258734 |
| Active Moiety | CHEMBL258734 |
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
1
Publications
6
Known Names
Molecular Properties
731.8
MW (Da)
3.14
ALogP
9
HBA
3
HBD
180.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
IC50 8 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-structural protein 4b CHEMBL6066153 | IC50 | 9.7 | 8.825 | 0.2 | 8 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Non-structural protein 4b | IC50 | = | 0.2 | nM | 9.7 | Inhibition of Hepatitis C virus genotype 1b NS4B | 37922830 |
| Non-structural protein 4b | IC50 | = | 0.2 | nM | 9.7 | Inhibition of Hepatitis C virus genotype 4 NS4B | 37922830 |
| Non-structural protein 4b | IC50 | = | 0.2 | nM | 9.7 | Inhibition of Hepatitis C virus genotype 5 NS4B | 37922830 |
| Non-structural protein 4b | IC50 | = | 0.2 | nM | 9.7 | Inhibition of Hepatitis C virus genotype 6 NS4B | 37922830 |
| Non-structural protein 4b | IC50 | = | 0.29 | nM | 9.54 | Inhibition of Hepatitis C virus genotype 3a NS4B | 37922830 |
| Non-structural protein 4b | IC50 | = | 1.6 | nM | 8.8 | Inhibition of Hepatitis C virus genotype 2b NS4B | 37922830 |
| Non-structural protein 4b | IC50 | = | 3.5 | nM | 8.46 | Inhibition of Hepatitis C virus genotype 3a NS4B | 37922830 |
| Non-structural protein 4b | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of Hepatitis C virus genotype 1a NS4B | 37922830 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37922830 | 10.1016/j.ejmech.2023.115919 | Non-structural protein 4b | 8 |
Data from ChEMBL 36 via Core Engine