Compound Detail
CHEMBL4875061
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COc1ccc2nc(C)c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C/CCCCC[C@H](NC(=O)OCC5(C)CC5)C(=O)N4C3)nc2c1
Basic Information
| ChEMBL ID | CHEMBL4875061 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FVAHUZNNBVVCMP-ATOZRVHTSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
766.9
MW (Da)
3.58
ALogP
11
HBA
3
HBD
195.2
PSA (Ų)
0.32
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.1
Ki 2 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 9.1 | 8.53 | 0.8 | 3 |
| Unchecked CHEMBL612545 | Ki | 7.66 | 7.66 | 22.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A | Ki | = | 0.7 | nM | 9.15 | Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K... | 34405680 |
| Hepatitis C virus | EC50 | = | 0.8 | nM | 9.1 | Antiviral activity against HCV genotype 1b infected in human Huh7 cells incubate... | 34405680 |
| Hepatitis C virus | EC50 | = | 3.8 | nM | 8.42 | Antiviral activity against HCV genotype 1b harboring D168A mutant infected in hu... | 34405680 |
| Hepatitis C virus | EC50 | = | 8.5 | nM | 8.07 | Antiviral activity against HCV genotype 1b harboring A156T mutant infected in hu... | 34405680 |
| Unchecked | Ki | = | 22.0 | nM | 7.66 | Inhibition of HCV NS3/4a protease D168A mutant using Ac-DE-D(Edans)-EE-Abu-c-[CO... | 34405680 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34405680 | 10.1021/acs.jmedchem.1c00554 | Hepatitis C virus | 3 |
| 34405680 | 10.1021/acs.jmedchem.1c00554 | Hepatitis C virus serine protease, NS3/NS4A | 1 |
| 34405680 | 10.1021/acs.jmedchem.1c00554 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine