Compound Detail
CHEMBL414992
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C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NNS(=O)(=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL414992 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSEIIWNGDRWIDT-ULHOXPSRSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
841.0
MW (Da)
5.27
ALogP
10
HBA
4
HBD
194.4
PSA (Ų)
0.10
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.8
Ki 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.85 | 6.85 | 140.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 140.0 | nM | 6.85 | Inhibition of HCV NS3 protease in presence of pH 7.5 HEPES buffer | 17449253 |
| Hepatitis C virus | EC50 | = | 1600.0 | nM | 5.8 | Inhibition of HCV by subgenomic HCV replication assay | 17449253 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17449253 | 10.1016/j.bmc.2007.03.089 | Unchecked | 1 |
| 17449253 | 10.1016/j.bmc.2007.03.089 | Hepatitis C virus | 1 |
Data from ChEMBL 36 via Core Engine