Compound Detail
CHEMBL449844
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCOC(=O)N4C3)cc(-c3ccccc3)nc2c1
Basic Information
| ChEMBL ID | CHEMBL449844 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NWXBVPNHAHFNDG-ARFSIUBOSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
674.8
MW (Da)
4.09
ALogP
9
HBA
2
HBD
153.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.7
EC50 1 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Unchecked CHEMBL612545 | Ki | 9.46 | 9.46 | 0.3 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 7.21 | 7.21 | 62.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A | Ki | = | 0.2 | nM | 9.7 | Enzymatic assay: The aim of this in vitro assay was to measure the inhibition of... | - |
| Unchecked | Ki | = | 0.35 | nM | 9.46 | Inhibition of full length HCV NS3/4A protease | 18954982 |
| Hepatitis C virus | EC50 | = | 62.0 | nM | 7.21 | 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 |
Data from ChEMBL 36 via Core Engine