Compound Detail
CHEMBL5085849
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CN1CCCN(c2ccc(C#N)c(CN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL5085849 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISBMZADUBPHPBL-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
515.6
MW (Da)
4.89
ALogP
5
HBA
0
HBD
36.8
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 8.54 | 8.42 | 2.9 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 639.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 151.27 | nM | Rattus norvegicus |
| MRT | 9.43 | hr | Rattus norvegicus |
| T1/2 | 5.66 | hr | Rattus norvegicus |
| Tmax | 2.69 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 2.89 | nM | 8.54 | Antiviral activity against HCVcc infected in human Huh7.5 cells assessed as inhi... | 35050619 |
| Hepatitis C virus | EC50 | = | 5.0 | nM | 8.3 | 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 | Hepatitis C virus | 11 |
| 35050619 | 10.1021/acs.jmedchem.1c01637 | ADMET | 8 |
| 35050619 | 10.1021/acs.jmedchem.1c01637 | Huh-7.5 | 3 |
| 35050619 | 10.1021/acs.jmedchem.1c01637 | Unchecked | 1 |
| 35050619 | 10.1021/acs.jmedchem.1c01637 | Histamine H1 receptor | 1 |
Data from ChEMBL 36 via Core Engine