Compound Detail
CHEMBL4550389
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COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4c4ccccc4c3c2)[nH]1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL4550389 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FNIDLYWHLYWABH-YKKXUYLKSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
813.0
MW (Da)
8.01
ALogP
8
HBA
4
HBD
174.6
PSA (Ų)
0.10
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 5A CHEMBL3307224 | EC50 | 10.7 | 9.6367 | 0.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural protein 5A | EC50 | = | 0.02 | nM | 10.7 | Inhibition of NS5A in HCV genotype 2a JFH1 (L31) infected in human HuH7 replicon... | 31230974 |
| Nonstructural protein 5A | EC50 | = | 0.092 | nM | 10.04 | Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells ... | 31230974 |
| Nonstructural protein 5A | EC50 | = | 6.79 | nM | 8.17 | Inhibition of NS5A L31M mutant in HCV genotype 2a JFH1 infected in human HuH7 re... | 31230974 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31230974 | 10.1016/j.bmcl.2019.04.027 | Nonstructural protein 5A | 4 |
Data from ChEMBL 36 via Core Engine