Compound Detail
CHEMBL500771
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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\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1F
Basic Information
| ChEMBL ID | CHEMBL500771 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSLAAEZRRNFVSF-INIBMZLISA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
753.9
MW (Da)
5.08
ALogP
10
HBA
2
HBD
156.9
PSA (Ų)
0.30
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.24
Ki 1 meas. best 9.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.26 | 9.26 | 0.6 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 7.24 | 7.24 | 57.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.55 | nM | 9.26 | Inhibition of recombinant full length HCV NS3/4A protease | 18678486 |
| Hepatitis C virus | EC50 | = | 57.0 | nM | 7.24 | Antiviral activity against HCV in human Huh7 cells assessed as luciferase activi... | 18678486 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18678486 | 10.1016/j.bmcl.2008.07.088 | Hepatitis C virus | 1 |
| 18678486 | 10.1016/j.bmcl.2008.07.088 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine