Compound Detail
CHEMBL4452034
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CCN(CC)[C@@H](C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3c(ccc4oc5cc(-c6cnc([C@@H]7C[C@@H](F)CN7C(=O)[C@@H](c7ccccc7)N(CC)CC)[nH]6)ccc5c(=O)c43)c2)[nH]1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4452034 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVGZMEGPCWHQJL-JTSNZIGCSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
931.1
MW (Da)
10.27
ALogP
8
HBA
2
HBD
134.7
PSA (Ų)
0.08
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 10.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 5A CHEMBL3307224 | EC50 | 10.59 | 8.125 | 0.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural protein 5A | EC50 | = | 0.026 | nM | 10.59 | Inhibition of NS5A in HCV genotype 3a assessed as decrease in viral replication | 30711390 |
| Nonstructural protein 5A | EC50 | = | 0.31 | nM | 9.51 | Inhibition of NS5A in HCV genotype 1a assessed as decrease in viral replication | 30711390 |
| Nonstructural protein 5A | EC50 | = | 506.0 | nM | 6.3 | Inhibition of NS5A Y93H mutant in HCV genotype 1a assessed as decrease in viral ... | 30711390 |
| Nonstructural protein 5A | EC50 | = | 797.0 | nM | 6.1 | Inhibition of NS5A in HCV genotype 2b assessed as decrease in viral replication | 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