Compound Detail
CHEMBL498839
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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)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1
Basic Information
| ChEMBL ID | CHEMBL498839 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTWHUAKEYDURNU-XANICHIGSA-N |
2
Targets
2
Activities
2
Assay Types
8
PK Parameters
4
Publications
0
Known Names
Molecular Properties
736.9
MW (Da)
4.59
ALogP
10
HBA
2
HBD
160.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.58
Ki 1 meas. best 9.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.35 | 9.35 | 0.5 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 7.58 | 7.58 | 26.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1215.92 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2299.19 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 27.5 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 730.0 | nM | Rattus norvegicus |
| F | 37.0 | % | Rattus norvegicus |
| T1/2 | 2.55 | hr | Rattus norvegicus |
| Tmax | 1.25 | hr | Rattus norvegicus |
| Vd | 4.5 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.45 | nM | 9.35 | Inhibition of full length HCV NS3/4A protease | 18954982 |
| Hepatitis C virus | EC50 | = | 26.0 | nM | 7.58 | 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 | Rattus norvegicus | 8 |
| 18954982 | 10.1016/j.bmcl.2008.10.004 | ADMET | 1 |
| 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