Compound Detail
CHEMBL3808674
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CCC1c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2Oc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc21
Basic Information
| ChEMBL ID | CHEMBL3808674 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDRSYOCGAFKVCC-BCGBWABPSA-N |
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
795.0
MW (Da)
7.20
ALogP
9
HBA
4
HBD
183.9
PSA (Ų)
0.12
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 10 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 5A CHEMBL3307224 | EC50 | 10.7 | 9.49 | 0.0 | 3 |
| Hepatitis C virus CHEMBL379 | EC50 | 10.7 | 9.49 | 0.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 0.02 | nM | 10.7 | Antiviral activity against HCV genotype 1a assessed as decrease in HCV replicon ... | 27180013 |
| Nonstructural protein 5A | EC50 | = | 0.02 | nM | 10.7 | Inhibition of NS5A in HCV genotype 1a assessed as decrease in viral replication | 30711390 |
| Hepatitis C virus | EC50 | = | 0.07 | nM | 10.15 | Antiviral activity against HCV genotype 3a assessed as decrease in HCV replicon ... | 27180013 |
| Nonstructural protein 5A | EC50 | = | 0.07 | nM | 10.15 | Inhibition of NS5A in HCV genotype 3a assessed as decrease in viral replication | 30711390 |
| Hepatitis C virus | EC50 | = | 24.0 | nM | 7.62 | Antiviral activity against HCV genotype 1a expressing NS5A Y93H mutant assessed ... | 27180013 |
| Nonstructural protein 5A | EC50 | = | 24.0 | nM | 7.62 | Inhibition of NS5A Y93H mutant in HCV genotype 1a assessed as decrease in viral ... | 30711390 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27180013 | 10.1016/j.bmcl.2016.04.084 | Hepatitis C virus | 5 |
| 30711390 | 10.1016/j.bmcl.2019.01.031 | Nonstructural protein 5A | 5 |
Data from ChEMBL 36 via Core Engine