Compound Detail
CHEMBL3828072
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COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OCn2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3828072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UKOFBQYBTQKOPR-SEXBWERRSA-N |
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
805.9
MW (Da)
6.53
ALogP
10
HBA
4
HBD
188.8
PSA (Ų)
0.12
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 10 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 11.0 | 9.57 | 0.0 | 5 |
| Nonstructural protein 5A CHEMBL3307224 | EC50 | 8.52 | 7.76 | 3.0 | 2 |
| Hepatitis C virus CHEMBL379 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 0.01 | nM | 11.0 | Inhibition of NS5A in HCV genotype 1a | 27282742 |
| Unchecked | EC50 | = | 0.06 | nM | 10.22 | Inhibition of NS5A in HCV genotype 4a | 27282742 |
| Unchecked | EC50 | = | 0.15 | nM | 9.82 | Measuring Compound Inhibitory Potency: Measurement of inhibition by compounds wa... | - |
| Unchecked | EC50 | = | 0.5 | nM | 9.3 | Inhibition of NS5A in HCV genotype 3a | 27282742 |
| Nonstructural protein 5A | EC50 | = | 3.0 | nM | 8.52 | Inhibition of NS5A in HCV genotype 1a L31V mutant | 27282742 |
| Hepatitis C virus | EC50 | = | 5.0 | nM | 8.3 | Antiviral activity against Hepatitis C virus genotype 1a harboring NS5A Y93H mut... | 34213340 |
| Unchecked | EC50 | = | 31.0 | nM | 7.51 | Inhibition of NS5A in HCV genotype 2b | 27282742 |
| Nonstructural protein 5A | EC50 | = | 100.0 | nM | 7.0 | Inhibition of NS5A in HCV genotype 1a Y93H mutant | 27282742 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27568086 | 10.1016/j.bmcl.2016.08.002 | Nonstructural protein 5A | 8 |
| 27282742 | 10.1016/j.bmcl.2016.05.041 | Unchecked | 6 |
| 27634194 | 10.1016/j.bmcl.2016.07.057 | Unchecked | 4 |
| 27634194 | 10.1016/j.bmcl.2016.07.057 | Nonstructural protein 5A | 3 |
| 27282742 | 10.1016/j.bmcl.2016.05.041 | Nonstructural protein 5A | 2 |
| 34213340 | 10.1021/acs.jmedchem.1c00790 | Hepatitis C virus | 1 |
Data from ChEMBL 36 via Core Engine