Compound Detail
CHEMBL4763708
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C[C@@H](N1CN([C@H]2c3cc(F)ccc3CSc3ccccc32)n2ccc(=O)c(O)c2C1=O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4763708 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHYJYTDYLNBGJX-ZUOKHONESA-N |
2
Targets
4
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
505.5
MW (Da)
4.39
ALogP
6
HBA
1
HBD
65.8
PSA (Ų)
0.52
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.33
IC50 2 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Influenza A virus CHEMBL613740 | EC50 | 8.33 | 8.33 | 4.7 | 1 |
| Unchecked CHEMBL612545 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.36 | 7.355 | 44.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 21.3 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.0129 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Influenza A virus | EC50 | = | 4.68 | nM | 8.33 | Antiviral activity against Influenza A virus (A/WSN/1933(H1N1)) infected in dog ... | 32927030 |
| Unchecked | EC50 | = | 5.0 | nM | 8.3 | CPE Inhibitory Effect Confirming Assay: A test sample was diluted with a culture... | - |
| Unchecked | IC50 | = | 44.0 | nM | 7.36 | CPE Inhibitory Effect Confirming Assay: A test sample was diluted with a culture... | - |
| Unchecked | IC50 | = | 44.3 | nM | 7.35 | Inhibition of Influenza virus Cap-dependent endonuclease | 32927030 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32927030 | 10.1016/j.bmcl.2020.127547 | ADMET | 3 |
| 32927030 | 10.1016/j.bmcl.2020.127547 | Unchecked | 1 |
| 32927030 | 10.1016/j.bmcl.2020.127547 | Influenza A virus | 1 |
Data from ChEMBL 36 via Core Engine