Compound Detail
CHEMBL5085113
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CN1CCN(Cc2ccc(NC(=O)c3ccc(OCCCl)c([N+](=O)[O-])c3)cc2C(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL5085113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IESIMNHFQLFFHD-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
500.9
MW (Da)
4.23
ALogP
6
HBA
1
HBD
88.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 7.36 | 7.36 | 44.0 | 1 |
| Human coronavirus OC43 CHEMBL5209665 | EC50 | 5.43 | 5.43 | 3730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 44.0 | nM | 7.36 | Antiviral activity against Hepatitis C virus infected in human Huh7.5 cells asse... | 34883293 |
| Human coronavirus OC43 | EC50 | = | 3730.0 | nM | 5.43 | Antiviral activity against HCoV-OC43 VR-1558 infected in human NCI-H460 cells as... | 38061229 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34883293 | 10.1016/j.ejmech.2021.114033 | Hepatitis C virus | 1 |
| 34883293 | 10.1016/j.ejmech.2021.114033 | Huh-7.5 | 1 |
| 34883293 | 10.1016/j.ejmech.2021.114033 | ADMET | 1 |
| 38061229 | 10.1016/j.ejmech.2023.115978 | Human coronavirus OC43 | 1 |
| 38061229 | 10.1016/j.ejmech.2023.115978 | NCI-H460 | 1 |
| 38061229 | 10.1016/j.ejmech.2023.115978 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine