Compound Detail
CHEMBL3417260
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CCCCCC(=O)OC[C@@]1(CCl)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1OC(=O)CCCCC
Basic Information
| ChEMBL ID | CHEMBL3417260 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQBYKASOFQBCRN-XAPVIXHLSA-N |
1
Targets
1
Activities
1
Assay Types
10
PK Parameters
5
Publications
0
Known Names
Molecular Properties
490.0
MW (Da)
3.29
ALogP
9
HBA
1
HBD
122.7
PSA (Ų)
0.25
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Respiratory syncytial virus CHEMBL612679 | EC50 | 6.66 | 6.66 | 220.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2267.0 | ng.hr.mL-1 | Mesocricetus auratus |
| AUC | 1185.0 | ng.hr.mL-1 | Macaca fascicularis |
| Cmax | 1524.58 | nM | Mesocricetus auratus |
| Cmax | 1165.38 | nM | Macaca fascicularis |
| F | 70.3 | % | Mesocricetus auratus |
| F | 39.8 | % | Macaca fascicularis |
| T1/2 | 2.98 | hr | Mesocricetus auratus |
| T1/2 | 5.87 | hr | Macaca fascicularis |
| Tmax | 0.22 | 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 | = | 220.0 | nM | 6.66 | Antiviral activity against Respiratory syncytial virus subgenomic replicon syste... | 25667954 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | Respiratory syncytial virus | 1 |
| 25667954 | 10.1021/jm5017279 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine