Compound Detail
CHEMBL5419341
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O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
Basic Information
| ChEMBL ID | CHEMBL5419341 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDRCALZGAOZZKC-HNHYXYPQSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
414.4
MW (Da)
3.34
ALogP
6
HBA
3
HBD
107.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.3
IC50 1 meas. best 6.44
Kd 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Influenza A virus CHEMBL613740 | EC50 | 7.3 | 7.3 | 50.0 | 1 |
| Polymerase basic protein 2 CHEMBL3317339 | Kd | 6.7 | 6.7 | 202.0 | 1 |
| Polymerase basic protein 2 CHEMBL3317339 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Influenza A virus | EC50 | = | 50.0 | nM | 7.3 | Antiviral activity against Influenza A virus A/WSN/33(H1N1) infected in A549 cel... | 36773549 |
| Polymerase basic protein 2 | Kd | = | 202.0 | nM | 6.7 | Binding affinity to recombinant Influenza A virus polymerase PB2 cap-binding dom... | 36773549 |
| Polymerase basic protein 2 | IC50 | = | 360.0 | nM | 6.44 | Inhibition of influenza A virus polymerase PB2 expressed in HEK293T cells cotran... | 36773549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36773549 | 10.1016/j.ejmech.2023.115185 | Polymerase basic protein 2 | 4 |
| 36773549 | 10.1016/j.ejmech.2023.115185 | Influenza A virus | 1 |
| 36773549 | 10.1016/j.ejmech.2023.115185 | A549 | 1 |
| 36773549 | 10.1016/j.ejmech.2023.115185 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine