Compound Detail
CHEMBL4778542
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C[C@@H](N1CN([C@@H]2c3ccccc3SCc3cccc(F)c32)n2ccc(=O)c(O)c2C1=O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4778542 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKLGMYVPSJXULO-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 8.43
IC50 2 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Influenza A virus CHEMBL613740 | EC50 | 8.43 | 8.43 | 3.8 | 1 |
| Unchecked CHEMBL612545 | EC50 | 8.4 | 8.4 | 4.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.5 | 7.5 | 31.8 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 18.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.012 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Influenza A virus | EC50 | = | 3.75 | nM | 8.43 | Antiviral activity against Influenza A virus (A/WSN/1933(H1N1)) infected in dog ... | 32927030 |
| Unchecked | EC50 | = | 4.0 | nM | 8.4 | CPE Inhibitory Effect Confirming Assay: A test sample was diluted with a culture... | - |
| Unchecked | IC50 | = | 31.8 | nM | 7.5 | Inhibition of Influenza virus Cap-dependent endonuclease | 32927030 |
| Unchecked | IC50 | = | 32.0 | nM | 7.5 | CPE Inhibitory Effect Confirming Assay: A test sample was diluted with a culture... | - |
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