Compound Detail
CHEMBL506378
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COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCCNC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1
Basic Information
| ChEMBL ID | CHEMBL506378 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUCCGBYIAGIEQH-JQCZDYRQSA-N |
2
Targets
2
Activities
2
Assay Types
8
PK Parameters
9
Publications
0
Known Names
Molecular Properties
750.9
MW (Da)
5.03
ALogP
10
HBA
3
HBD
168.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.35
Ki 1 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 8.35 | 8.35 | 4.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | - | Rattus norvegicus |
| AUC | 4505.64 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 9.833 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1710.0 | nM | Rattus norvegicus |
| F | 54.0 | % | Rattus norvegicus |
| F | 54.0 | % | Rattus norvegicus |
| T1/2 | 3.0 | hr | Rattus norvegicus |
| Tmax | 0.75 | hr | Rattus norvegicus |
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 |
| Hepatitis C virus | EC50 | = | 4.5 | nM | 8.35 | Antiviral activity against HCV infected in human Huh7 cells after 48 hrs by luci... | 18954982 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24446688 | 10.1021/jm401507s | Rattus norvegicus | 5 |
| 18954982 | 10.1016/j.bmcl.2008.10.004 | Rattus norvegicus | 4 |
| 18954982 | 10.1016/j.bmcl.2008.10.004 | ADMET | 3 |
| 18954982 | 10.1016/j.bmcl.2008.10.004 | Unchecked | 2 |
| 24446688 | 10.1021/jm401507s | Nucleic Acid | 2 |
| 18954982 | 10.1016/j.bmcl.2008.10.004 | Liver microsomes | 1 |
| 18954982 | 10.1016/j.bmcl.2008.10.004 | Hepatitis C virus | 1 |
| 18954982 | 10.1016/j.bmcl.2008.10.004 | Caco-2 | 1 |
| 24446688 | 10.1021/jm401507s | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine