Compound Detail
CHEMBL2208399
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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\CCCCC[C@H](NC(=O)C5(OC)CC5)C(=O)N4C3)cc(-c3nc(C4CC4)cs3)nc2c1C
Basic Information
| ChEMBL ID | CHEMBL2208399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSCSIMLJONNFLK-XAVWRCTASA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
861.1
MW (Da)
4.57
ALogP
12
HBA
3
HBD
195.2
PSA (Ų)
0.23
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.7
IC50 1 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 9.7 | 9.7 | 0.2 | 2 |
| Unchecked CHEMBL612545 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 0.2 | nM | 9.7 | Antiviral activity against HCV subtype 1b infected in human hepatoma cells | 23142614 |
| Hepatitis C virus | EC50 | = | 0.2 | nM | 9.7 | Antiviral activity against HCV subtype 1a infected in human hepatoma cells | 23142614 |
| Unchecked | IC50 | = | 1.6 | nM | 8.8 | Inhibition of HCV subtype 1a NS3/4A protease (Ac-DE-Dap(QXL520)-EE-Abu-psi-[COO]... | 23142614 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23142614 | 10.1016/j.bmcl.2012.10.075 | Hepatitis C virus | 9 |
| 23142614 | 10.1016/j.bmcl.2012.10.075 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine