Compound Detail
CHEMBL4227401
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C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)N[C@@H](C)COC)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
Basic Information
| ChEMBL ID | CHEMBL4227401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSXPOESBGXLPNG-FKPQUEFYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
728.9
MW (Da)
2.01
ALogP
10
HBA
4
HBD
194.4
PSA (Ų)
0.21
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.6
EC50 1 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | IC50 | 8.6 | 7.3767 | 2.5 | 3 |
| Hepatitis C virus CHEMBL379 | EC50 | 7.25 | 7.25 | 56.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A | IC50 | = | 2.5 | nM | 8.6 | Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A prot... | 29650290 |
| Hepatitis C virus | EC50 | = | 56.0 | nM | 7.25 | Antiviral activity against HCV genotype 1b infected in human Huh7.5 replicon cel... | 29650290 |
| Hepatitis C virus serine protease, NS3/NS4A | IC50 | = | 170.0 | nM | 6.77 | Inhibition of N-terminal poly-His tagged recombinant HCV genotype 3a NS3/4A prot... | 29650290 |
| Hepatitis C virus serine protease, NS3/NS4A | IC50 | = | 172.0 | nM | 6.76 | Inhibition of N-terminal poly-His tagged recombinant HCV genotype 2b NS3/4A prot... | 29650290 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29650290 | 10.1016/j.bmcl.2018.04.009 | Hepatitis C virus serine protease, NS3/NS4A | 3 |
| 29650290 | 10.1016/j.bmcl.2018.04.009 | Hepatitis C virus | 1 |
| 29650290 | 10.1016/j.bmcl.2018.04.009 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine