Compound Detail
CHEMBL229632
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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)NC#N
Basic Information
| ChEMBL ID | CHEMBL229632 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMHYKQNILQAMTO-VNNQLOJDSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
710.8
MW (Da)
4.86
ALogP
9
HBA
3
HBD
172.0
PSA (Ų)
0.15
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.85
EC50 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.85 | 8.8325 | 0.1 | 4 |
| Hepatitis C virus CHEMBL379 | EC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.14 | nM | 9.85 | Inhibition of HCV NS3 protease in presence of pH 6.0 buffer | 17449253 |
| Unchecked | Ki | = | 0.51 | nM | 9.29 | Inhibition of HCV NS3 protease in presence of pH 7.0 buffer | 17449253 |
| Unchecked | Ki | = | 6.0 | nM | 8.22 | Inhibition of HCV NS3 protease in presence of pH 7.5 HEPES buffer | 17449253 |
| Unchecked | Ki | = | 10.8 | nM | 7.97 | Inhibition of HCV NS3 protease in presence of pH 8.0 buffer | 17449253 |
| Hepatitis C virus | EC50 | = | 1200.0 | nM | 5.92 | 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 | 4 |
| 17449253 | 10.1016/j.bmc.2007.03.089 | Hepatitis C virus | 1 |
Data from ChEMBL 36 via Core Engine