Compound Detail
CHEMBL5081228
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CN1CCCN(c2ccc(C#N)c(CN3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL5081228 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMHJTFBKCKZDSO-HKBQPEDESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
514.1
MW (Da)
5.26
ALogP
5
HBA
0
HBD
36.8
PSA (Ų)
0.45
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 7.26 | 7.26 | 55.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 55.0 | nM | 7.26 | Antiviral activity against HCV infected in human Huh7.5 cells incubated for 72 h... | 35050619 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35050619 | 10.1021/acs.jmedchem.1c01637 | Huh-7.5 | 1 |
| 35050619 | 10.1021/acs.jmedchem.1c01637 | Hepatitis C virus | 1 |
| 35050619 | 10.1021/acs.jmedchem.1c01637 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine