Compound Detail
CHEMBL443727
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COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCCNC(=O)N4C3)cc(-c3nccs3)nc2c1
Basic Information
| ChEMBL ID | CHEMBL443727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPCUHGLLUJBXAN-NWQREVQSSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
694.8
MW (Da)
3.51
ALogP
10
HBA
3
HBD
168.9
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.96
Ki 1 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 7.96 | 7.96 | 11.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.3 | nM | 9.52 | Inhibition of full length HCV NS3/4A protease | 18954982 |
| Hepatitis C virus | EC50 | = | 11.0 | nM | 7.96 | Antiviral activity against HCV infected in human Huh7 cells after 48 hrs by luci... | 18954982 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18954982 | 10.1016/j.bmcl.2008.10.004 | Unchecked | 1 |
| 18954982 | 10.1016/j.bmcl.2008.10.004 | Hepatitis C virus | 1 |
| 18954982 | 10.1016/j.bmcl.2008.10.004 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine