Compound Detail
CHEMBL4854781
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CCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C/[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccc(OC)cc4nc3C(F)(F)F)CN2C1=O
Basic Information
| ChEMBL ID | CHEMBL4854781 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UVTRVCYUHKMBNY-FMYCNSQGSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
822.9
MW (Da)
4.68
ALogP
11
HBA
3
HBD
195.2
PSA (Ų)
0.30
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.82
Ki 3 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 8.82 | 8.26 | 1.5 | 3 |
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | Ki | 8.57 | 7.595 | 2.7 | 2 |
| Unchecked CHEMBL612545 | Ki | 7.82 | 7.82 | 15.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 1.5 | nM | 8.82 | Antiviral activity against HCV genotype 1b infected in human Huh7 cells incubate... | 34405680 |
| Hepatitis C virus serine protease, NS3/NS4A | Ki | = | 2.7 | nM | 8.57 | Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K... | 34405680 |
| Hepatitis C virus | EC50 | = | 10.0 | nM | 8.0 | Antiviral activity against HCV genotype 1b harboring A156T mutant infected in hu... | 34405680 |
| Hepatitis C virus | EC50 | = | 11.0 | nM | 7.96 | Antiviral activity against HCV genotype 1b harboring D168A mutant infected in hu... | 34405680 |
| Unchecked | Ki | = | 15.0 | nM | 7.82 | 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 | = | 240.0 | nM | 6.62 | 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