Compound Detail
CHEMBL3417246
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Basic Information
| ChEMBL ID | CHEMBL3417246 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRHBWEWELIFEKF-PKIKSRDPSA-N |
3
Targets
3
Activities
2
Assay Types
9
PK Parameters
13
Publications
0
Known Names
Molecular Properties
273.3
MW (Da)
-0.81
ALogP
7
HBA
3
HBD
110.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.38
IC50 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Respiratory syncytial virus CHEMBL612679 | EC50 | 6.38 | 6.38 | 420.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.1 | 5.1 | 8000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4360.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 3145.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2459.0 | ng.hr.mL-1 | Mesocricetus auratus |
| CL | 19.2 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 25.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 34.1 | mL.min-1.kg-1 | Mesocricetus auratus |
| T1/2 | 7.52 | hr | Macaca fascicularis |
| T1/2 | 1.34 | hr | Rattus norvegicus |
| T1/2 | 1.23 | hr | Mesocricetus auratus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Respiratory syncytial virus | EC50 | = | 420.0 | nM | 6.38 | Antiviral activity against Respiratory syncytial virus subgenomic replicon syste... | 25667954 |
| Unchecked | IC50 | = | 600.0 | nM | 6.22 | Inhibition of RSV A2 RNA-dependent RNA polymerase expressed in human Hep2 cells ... | 25978965 |
| NON-PROTEIN TARGET | EC50 | = | 8000.0 | nM | 5.1 | Antiviral activity against RSV A2 infected in human Hep2 cells assessed as prote... | 25978965 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25667954 | 10.1021/jm5017279 | ADMET | 7 |
| 25667954 | 10.1021/jm5017279 | Cynomolgus monkey | 5 |
| 25667954 | 10.1021/jm5017279 | Rattus norvegicus | 5 |
| 25667954 | 10.1021/jm5017279 | Syrian golden hamster | 5 |
| 25667954 | 10.1021/jm5017279 | Lung | 2 |
| 25667954 | 10.1021/jm5017279 | Respiratory syncytial virus | 1 |
| 25667954 | 10.1021/jm5017279 | HeLa | 1 |
| 25667954 | 10.1021/jm5017279 | A549 | 1 |
| 25978965 | 10.1016/j.bmcl.2015.04.073 | NON-PROTEIN TARGET | 1 |
| 25978965 | 10.1016/j.bmcl.2015.04.073 | Unchecked | 1 |
| 25978965 | 10.1016/j.bmcl.2015.04.073 | DNA-directed RNA polymerase, mitochondrial | 1 |
| 25978965 | 10.1016/j.bmcl.2015.04.073 | DNA polymerase subunit gamma-1/gamma-2 | 1 |
| 25978965 | 10.1016/j.bmcl.2015.04.073 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine