Compound Detail
CHEMBL3360467
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COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)-c2ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc2-3)[nH]1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3360467 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXWLEZURBXBGKR-CUPIEXAXSA-N |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
736.9
MW (Da)
6.20
ALogP
8
HBA
4
HBD
174.6
PSA (Ų)
0.13
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 10.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 5A CHEMBL3307224 | EC50 | 10.74 | 8.9775 | 0.0 | 4 |
| Hepatitis C virus CHEMBL379 | EC50 | 9.26 | 8.89 | 0.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural protein 5A | EC50 | = | 0.0184 | nM | 10.74 | Inhibition of NS5A in patient-derived HCV genotype 3a infected in HuH-Lcu-Neo ce... | 32202782 |
| Nonstructural protein 5A | EC50 | = | 0.044 | nM | 10.36 | Inhibition of NS5A in HCV genotype 1a infected in HuH-Lcu-Neo cells assessed as ... | 32202782 |
| Hepatitis C virus | EC50 | = | 0.55 | nM | 9.26 | Antiviral activity against HCV genotype 1b infected in human HuH7 cells by lucif... | 25453811 |
| Hepatitis C virus | EC50 | = | 3.0 | nM | 8.52 | Antiviral activity against HCV genotype 1a infected in human HuH7 cells by lucif... | 25453811 |
| Nonstructural protein 5A | EC50 | = | 31.99 | nM | 7.5 | Inhibition of NS5A in HCV genotype 2a con infected in HuH-Lcu-Neo cells assessed... | 32202782 |
| Nonstructural protein 5A | EC50 | = | 48.79 | nM | 7.31 | Inhibition of NS5A in patient-derived HCV genotype 2a infected in HuH-Lcu-Neo ce... | 32202782 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32202782 | 10.1021/acs.jmedchem.9b02176 | Nonstructural protein 5A | 6 |
| 25453811 | 10.1016/j.bmcl.2014.10.056 | Hepatitis C virus | 2 |
Data from ChEMBL 36 via Core Engine