Compound Detail
CHEMBL4454064
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COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)Oc2ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c2C3(C)C)[nH]1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL4454064 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MICFIDOAUGVKSC-HOSOATPESA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
845.0
MW (Da)
8.14
ALogP
9
HBA
4
HBD
183.9
PSA (Ų)
0.11
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 5A CHEMBL3307224 | EC50 | 7.96 | 7.855 | 11.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural protein 5A | EC50 | = | 11.0 | nM | 7.96 | Inhibition of NS5A in HCV genotype 2b assessed as decrease in viral replication | 30711390 |
| Nonstructural protein 5A | EC50 | = | 18.0 | nM | 7.75 | Inhibition of NS5A Y93H mutant in HCV genotype 1a assessed as decrease in viral ... | 30711390 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30711390 | 10.1016/j.bmcl.2019.01.031 | Nonstructural protein 5A | 5 |
Data from ChEMBL 36 via Core Engine