Compound Detail
CHEMBL2204319
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C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCC/C=C/c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
Basic Information
| ChEMBL ID | CHEMBL2204319 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBFRDIBDOVZICJ-CGHXJWGHSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
707.9
MW (Da)
3.59
ALogP
9
HBA
3
HBD
173.1
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.06
Ki 1 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.74 | 9.74 | 0.2 | 1 |
| Hepatitis C virus CHEMBL379 | IC50 | 8.06 | 8.06 | 8.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.18 | nM | 9.74 | Inhibition of HCV NS3 protease | 21381769 |
| Hepatitis C virus | IC50 | = | 8.7 | nM | 8.06 | Antiviral activity against HCV by cell based replicon assay | 21381769 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21381769 | 10.1021/jm1012374 | Hepatitis C virus | 1 |
| 21381769 | 10.1021/jm1012374 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine