Compound Detail
CHEMBL2204318
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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)OCCCCCc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
Basic Information
| ChEMBL ID | CHEMBL2204318 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVRDADKSZVQKAW-JYTVIHKVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
771.9
MW (Da)
4.79
ALogP
9
HBA
3
HBD
173.1
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 8.17 | 8.17 | 6.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 6.7 | nM | 8.17 | 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