Compound Detail
CHEMBL3417266
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CC(C)[C@H](N)C(=O)O[C@H]1[C@@H](F)[C@H](n2ccc(N)nc2=O)O[C@@]1(CO)CCl.Cl
Basic Information
| ChEMBL ID | CHEMBL3417266 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QMYGODMKPMJRBI-XXUOTVDHSA-N |
| Parent Compound | CHEMBL3546945 |
| Active Moiety | CHEMBL3546945 |
1
Targets
1
Activities
1
Assay Types
15
PK Parameters
7
Publications
0
Known Names
Molecular Properties
392.8
MW (Da)
-0.44
ALogP
9
HBA
3
HBD
142.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Respiratory syncytial virus CHEMBL612679 | EC50 | 7.22 | 7.22 | 60.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1722.0 | ng.hr.mL-1 | Mesocricetus auratus |
| AUC | 2280.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1240.0 | ng.hr.mL-1 | Macaca fascicularis |
| Cmax | 1171.02 | nM | Mesocricetus auratus |
| Cmax | 1853.27 | nM | Rattus norvegicus |
| Cmax | 1377.22 | nM | Macaca fascicularis |
| F | 53.4 | % | Mesocricetus auratus |
| F | 85.5 | % | Rattus norvegicus |
| F | 41.6 | % | Macaca fascicularis |
| T1/2 | 3.9 | hr | Mesocricetus auratus |
| T1/2 | 4.1 | hr | Rattus norvegicus |
| T1/2 | 4.45 | hr | Macaca fascicularis |
| Tmax | 0.42 | hr | Rattus norvegicus |
| Tmax | 0.58 | hr | Mesocricetus auratus |
| Tmax | 1.5 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Respiratory syncytial virus | EC50 | = | 60.0 | nM | 7.22 | Antiviral activity against Respiratory syncytial virus subgenomic replicon syste... | 25667954 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25667954 | 10.1021/jm5017279 | Rattus norvegicus | 5 |
| 25667954 | 10.1021/jm5017279 | Syrian golden hamster | 5 |
| 25667954 | 10.1021/jm5017279 | Cynomolgus monkey | 5 |
| 25667954 | 10.1021/jm5017279 | ADMET | 4 |
| 25667954 | 10.1021/jm5017279 | Lung | 2 |
| 25667954 | 10.1021/jm5017279 | Respiratory syncytial virus | 1 |
| 25667954 | 10.1021/jm5017279 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine