Compound Detail
CHEMBL2441773
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CCCC(NC(=O)C1N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cnccn2)C2CCCCC2)C(C)(C)C)CC12CCCCC2)C(=O)C(=O)NC1CC1
Basic Information
| ChEMBL ID | CHEMBL2441773 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHCRGMRNLAEFPS-PBAYGLGTSA-N |
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
693.9
MW (Da)
2.98
ALogP
8
HBA
4
HBD
179.6
PSA (Ų)
0.23
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 6.4
IC50 1 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 6.4 | 5.5829 | 400.0 | 7 |
| Neutrophil elastase CHEMBL248 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 400.0 | nM | 6.4 | Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168V mutant | 24135727 |
| Hepatitis C virus | EC50 | = | 720.0 | nM | 6.14 | Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168A mutant | 24135727 |
| Hepatitis C virus | EC50 | = | 780.0 | nM | 6.11 | Inhibition of Hepatitis C virus genotype 1b wild type NS3/4A protease | 24135727 |
| Hepatitis C virus | EC50 | = | 2300.0 | nM | 5.64 | Antiviral activity against Hepatitis C virus infected in human HuH7 cells assess... | 24135727 |
| Hepatitis C virus | EC50 | = | 5500.0 | nM | 5.26 | Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant | 24135727 |
| Hepatitis C virus | EC50 | = | 6900.0 | nM | 5.16 | Inhibition of Hepatitis C virus genotype 1b NS3/4A protease V36M mutant | 24135727 |
| Neutrophil elastase | IC50 | = | 7800.0 | nM | 5.11 | Inhibition of human neutrophil elastase | 24135727 |
| Hepatitis C virus | EC50 | = | 43000.0 | nM | 4.37 | Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156S mutant | 24135727 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24135727 | 10.1016/j.bmcl.2013.09.068 | Hepatitis C virus | 32 |
| 24135727 | 10.1016/j.bmcl.2013.09.068 | Cathepsin S | 2 |
| 24135727 | 10.1016/j.bmcl.2013.09.068 | Prothrombin | 2 |
| 24135727 | 10.1016/j.bmcl.2013.09.068 | Plasminogen | 2 |
| 24135727 | 10.1016/j.bmcl.2013.09.068 | Neutrophil elastase | 2 |
| 24135727 | 10.1016/j.bmcl.2013.09.068 | Huh-7 | 1 |
| 24135727 | 10.1016/j.bmcl.2013.09.068 | Vero | 1 |
| 24135727 | 10.1016/j.bmcl.2013.09.068 | CCRF-CEM | 1 |
| 24135727 | 10.1016/j.bmcl.2013.09.068 | PBMC | 1 |
Data from ChEMBL 36 via Core Engine