Compound Detail
CHEMBL472913
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CC(C)(C#N)c1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3cn4ccccc4n3)C(=O)O2)cc1F
Basic Information
| ChEMBL ID | CHEMBL472913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVWAACALGSGHOT-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
501.6
MW (Da)
6.14
ALogP
6
HBA
1
HBD
87.6
PSA (Ų)
0.39
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.75
EC50 1 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 6.82 | 6.82 | 150.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 150.0 | nM | 6.82 | Antiviral activity against HCV 1b Con1 isolate in human Huh7.5 cells assessed as... | 19209845 |
| Unchecked | IC50 | = | 180.0 | nM | 6.75 | Inhibition of HCV 1b isolate BK NS5B Cdelta21 polymerase | 19209845 |
| Cytochrome P450 2D6 | IC50 | = | 700.0 | nM | 6.16 | Inhibition of CYP2D6 in human liver microsomes | 19209845 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19209845 | 10.1021/jm8014537 | Cytochrome P450 2D6 | 1 |
| 19209845 | 10.1021/jm8014537 | Unchecked | 1 |
| 19209845 | 10.1021/jm8014537 | Hepatitis C virus | 1 |
| 19209845 | 10.1021/jm8014537 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine