Compound Detail
CHEMBL4547565
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O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2cscc12
Basic Information
| ChEMBL ID | CHEMBL4547565 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZQFXFWLXQKBDN-CERTXYRMSA-N |
1
Targets
1
Activities
1
Assay Types
8
PK Parameters
3
Publications
0
Known Names
Molecular Properties
437.5
MW (Da)
4.68
ALogP
6
HBA
3
HBD
103.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polymerase basic protein 2 CHEMBL3317339 | EC50 | 8.85 | 8.85 | 1.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 110.25 | ng.hr.mL-1 | Mus musculus |
| AUC | 21.35 | ng.hr.mL-1 | Mus musculus |
| CL | 73.7 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 29.2 | nM | Mus musculus |
| F | 10.0 | % | Mus musculus |
| T1/2 | 1.3 | hr | Mus musculus |
| Tmax | 0.33 | hr | Mus musculus |
| Vd | 5.7 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polymerase basic protein 2 | EC50 | = | 1.4 | nM | 8.85 | Inhibition of PB2 in Influenza A virus (A/Weiss/1943(H1N1)) infected in MDCK cel... | 30448415 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30448415 | 10.1016/j.ejmech.2018.11.015 | ADMET | 8 |
| 30448415 | 10.1016/j.ejmech.2018.11.015 | Polymerase basic protein 2 | 1 |
| 30448415 | 10.1016/j.ejmech.2018.11.015 | MDCK | 1 |
Data from ChEMBL 36 via Core Engine