Compound Detail
CHEMBL409025
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COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCCN(NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3ccccc3)nc2c1
Basic Information
| ChEMBL ID | CHEMBL409025 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDBZKOQXEJBLRM-HJJHXINDSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
699.8
MW (Da)
5.68
ALogP
8
HBA
3
HBD
159.6
PSA (Ų)
0.28
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.22
EC50 1 meas. best 4.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.22 | 5.82 | 600.0 | 2 |
| Hepatitis C virus CHEMBL379 | EC50 | 4.51 | 4.51 | 31000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 600.0 | nM | 6.22 | Inhibition of full length HCV NS3/4A protease | 18954982 |
| Unchecked | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of HCV NS3-4A protease | 18375121 |
| Hepatitis C virus | EC50 | = | 31000.0 | nM | 4.51 | Antiviral activity against HCV replicon | 18375121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18375121 | 10.1016/j.bmcl.2008.02.053 | Unchecked | 1 |
| 18375121 | 10.1016/j.bmcl.2008.02.053 | Hepatitis C virus | 1 |
| 18954982 | 10.1016/j.bmcl.2008.10.004 | Unchecked | 1 |
| 18954982 | 10.1016/j.bmcl.2008.10.004 | Hepatitis C virus | 1 |
Data from ChEMBL 36 via Core Engine