Compound Detail
CHEMBL4633554
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C/C(=C/c1cc(-c2ccc(OCc3cc(CN4CCC(O)CC4=O)ccc3-c3ccc(C#N)cc3)cc2)n(C2CCCCC2)n1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4633554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CVBJAAUESOPVCD-XHPQRKPJSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
644.8
MW (Da)
7.14
ALogP
7
HBA
2
HBD
128.7
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.4
IC50 1 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 5A CHEMBL3307224 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 6.4 | 6.4 | 400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural protein 5A | IC50 | = | 340.0 | nM | 6.47 | Binding affinity to HCV NS5A polymerase | 30639895 |
| Hepatitis C virus | EC50 | = | 400.0 | nM | 6.4 | Antiviral activity against HCV | 30639895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30639895 | 10.1016/j.ejmech.2018.12.045 | Hepatitis C virus | 1 |
| 30639895 | 10.1016/j.ejmech.2018.12.045 | Nonstructural protein 5A | 1 |
Data from ChEMBL 36 via Core Engine