Compound Detail
CHEMBL230743
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Cc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(C(C)(C)C#N)c(Cl)c4)(C4CCCC4)OC3=O)nc2n1
Basic Information
| ChEMBL ID | CHEMBL230743 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNESVAYUOLKFAJ-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
548.1
MW (Da)
6.06
ALogP
8
HBA
1
HBD
113.4
PSA (Ų)
0.36
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
EC50 2 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.7 | 8.7 | 2.0 | 2 |
| Hepatitis C virus CHEMBL379 | EC50 | 7.13 | 7.13 | 74.0 | 2 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2.0 | nM | 8.7 | Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by enzymatic assa... | 17658778 |
| Unchecked | IC50 | = | 2.0 | nM | 8.7 | Inhibition of HCV 1b isolate BK NS5B Cdelta21 polymerase | 19209845 |
| Hepatitis C virus | EC50 | = | 74.0 | nM | 7.13 | Antiviral activity against Hepatitis C virus infected Huh7 cells | 17658778 |
| Hepatitis C virus | EC50 | = | 74.0 | nM | 7.13 | Antiviral activity against HCV 1b Con1 isolate in human Huh7.5 cells assessed as... | 19209845 |
| Cytochrome P450 2D6 | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of CYP2D6 in human liver microsomes | 19209845 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17658778 | 10.1021/jm0704447 | Unchecked | 1 |
| 17658778 | 10.1021/jm0704447 | Hepatitis C virus | 1 |
| 17658778 | 10.1021/jm0704447 | ADMET | 1 |
| 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