Compound Detail
CHEMBL39000
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COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)=O)n3)nc2c1
Basic Information
| ChEMBL ID | CHEMBL39000 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUOWTXFYRQVTSE-NAGMYTHMSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
774.9
MW (Da)
5.19
ALogP
11
HBA
4
HBD
198.4
PSA (Ų)
0.22
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.6
EC50 1 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 9.4 | 9.4 | 0.4 | 1 |
| Hepatitis C virus CHEMBL379 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 0.4 | nM | 9.4 | Inhibition of hepatitis C virus in a cell based HCV replicon assay. | 15027850 |
| Unchecked | IC50 | = | 2.5 | nM | 8.6 | Inhibitory concentration against hepatitis C virus NS3 protease | 15027850 |
| Hepatitis C virus | IC50 | = | 2.5 | nM | 8.6 | Antiviral activity against Hepatitis C virus | 19112024 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15027850 | 10.1021/jm0342414 | Unchecked | 1 |
| 15027850 | 10.1021/jm0342414 | Hepatitis C virus | 1 |
| 19112024 | 10.1016/j.bmc.2008.11.075 | Hepatitis C virus | 1 |
Data from ChEMBL 36 via Core Engine