Compound Detail
CHEMBL4638107
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COc1ccc2c(c1)[C@H]1[C@@H](CCN1CCN(C)C)CCn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
Basic Information
| ChEMBL ID | CHEMBL4638107 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LSRZIOVMDLBALO-SMSORMJASA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
515.7
MW (Da)
6.39
ALogP
5
HBA
1
HBD
57.9
PSA (Ų)
0.41
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.54
IC50 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 5A CHEMBL3307224 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 7.54 | 7.54 | 29.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural protein 5A | IC50 | = | 4.0 | nM | 8.4 | Binding affinity to HCV NS5A polymerase | 30639895 |
| Hepatitis C virus | EC50 | = | 29.0 | nM | 7.54 | 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