Compound Detail
CHEMBL522458
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CCc1cc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)ccn1
Basic Information
| ChEMBL ID | CHEMBL522458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AMRCSUYOSNECRQ-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
475.6
MW (Da)
4.56
ALogP
8
HBA
1
HBD
102.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.0
IC50 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 10.0 | nM | 8.0 | Inhibition of HCV 1b isolate BK NS5B Cdelta21 polymerase | 19209845 |
| Hepatitis C virus | EC50 | = | 100.0 | nM | 7.0 | Antiviral activity against HCV 1b Con1 isolate in human Huh7.5 cells assessed as... | 19209845 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19209845 | 10.1021/jm8014537 | Unchecked | 1 |
| 19209845 | 10.1021/jm8014537 | Hepatitis C virus | 1 |
| 19209845 | 10.1021/jm8014537 | ADMET | 1 |
| 19209845 | 10.1021/jm8014537 | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine