Compound Detail
CHEMBL444708
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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\CCCCCNC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1Cl
Basic Information
| ChEMBL ID | CHEMBL444708 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSICSOQWNRELKK-ZRLZNKEGSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
771.4
MW (Da)
5.29
ALogP
10
HBA
3
HBD
168.9
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.0
EC50 1 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NS3 CHEMBL1293269 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| Unchecked CHEMBL612545 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 8.66 | 8.66 | 2.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.1 | nM | 10.0 | Inhibition of full length HCV NS3/4A protease | 18954982 |
| NS3 | Ki | = | 0.1 | nM | 10.0 | Inhibition Assay: The inhibition of full-length hepatitis C NS3 protease enzyme ... | - |
| Hepatitis C virus serine protease, NS3/NS4A | Ki | = | 0.1 | nM | 10.0 | Enzymatic Assay: The aim of this in vitro assay was to measure the inhibition of... | - |
| Hepatitis C virus | EC50 | = | 2.2 | nM | 8.66 | 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 |
| 18954982 | 10.1016/j.bmcl.2008.10.004 | Caco-2 | 1 |
| 18954982 | 10.1016/j.bmcl.2008.10.004 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine