Compound Detail
CHEMBL2203891
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C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1CCC[C@H]1CCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
Basic Information
| ChEMBL ID | CHEMBL2203891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYPHLGHQUSHJJC-HZKQVPLUSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
804.0
MW (Da)
4.91
ALogP
10
HBA
3
HBD
182.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.7
IC50 1 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.94 | 7.94 | 11.6 | 1 |
| Genome polyprotein CHEMBL4296298 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| Hepatitis C virus CHEMBL379 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A | Ki | = | 0.2 | nM | 9.7 | Inhibition of HCV genotype 1b BK NS3/4A protease R155K mutant expressed in Esche... | 23084906 |
| Unchecked | Ki | = | 11.6 | nM | 7.94 | Inhibition of HCV subtype 3a NS3/4A protease incubated for 30 mins by time-resol... | 23084906 |
| Genome polyprotein | Ki | = | 17.0 | nM | 7.77 | Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Esche... | 23084906 |
| Hepatitis C virus | IC50 | = | 58.0 | nM | 7.24 | Antiviral activity against HCV genotype 1b Con1 infected in human Huh7 cells ass... | 23084906 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23084906 | 10.1016/j.bmcl.2012.09.061 | Unchecked | 2 |
| 23084906 | 10.1016/j.bmcl.2012.09.061 | Genome polyprotein | 1 |
| 23084906 | 10.1016/j.bmcl.2012.09.061 | Hepatitis C virus serine protease, NS3/NS4A | 1 |
| 23084906 | 10.1016/j.bmcl.2012.09.061 | Liver | 1 |
| 23084906 | 10.1016/j.bmcl.2012.09.061 | Hepatitis C virus | 1 |
Data from ChEMBL 36 via Core Engine