Compound Detail
CHEMBL4863232
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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)OC5CCCC5)C(=O)N4C3)nc2c1
Basic Information
| ChEMBL ID | CHEMBL4863232 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWCLTDQQVULZEM-SUUAESAGSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
766.9
MW (Da)
3.73
ALogP
11
HBA
3
HBD
195.2
PSA (Ų)
0.33
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 10.0
Ki 3 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 10.0 | 9.0867 | 0.1 | 3 |
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | Ki | 8.96 | 7.94 | 1.1 | 2 |
| Unchecked CHEMBL612545 | Ki | 7.44 | 7.44 | 36.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 0.1 | nM | 10.0 | Antiviral activity against HCV genotype 1b infected in human Huh7 cells incubate... | 34405680 |
| Hepatitis C virus serine protease, NS3/NS4A | Ki | = | 1.1 | nM | 8.96 | Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K... | 34405680 |
| Hepatitis C virus | EC50 | = | 1.9 | nM | 8.72 | Antiviral activity against HCV genotype 1b harboring D168A mutant infected in hu... | 34405680 |
| Hepatitis C virus | EC50 | = | 2.9 | nM | 8.54 | Antiviral activity against HCV genotype 1b harboring A156T mutant infected in hu... | 34405680 |
| Unchecked | Ki | = | 36.0 | nM | 7.44 | Inhibition of HCV NS3/4a protease D168A mutant using Ac-DE-D(Edans)-EE-Abu-c-[CO... | 34405680 |
| Hepatitis C virus serine protease, NS3/NS4A | Ki | = | 120.0 | nM | 6.92 | Inhibition of HCV GT-3a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K... | 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 | 2 |
| 34405680 | 10.1021/acs.jmedchem.1c00554 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine