Compound Detail
CHEMBL5631616
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Basic Information
| ChEMBL ID | CHEMBL5631616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZBSQUXRVWJKRD-JIDHJSLPSA-N |
| Parent Compound | CHEMBL6068746 |
| Active Moiety | CHEMBL6068746 |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
595.8
MW (Da)
6.23
ALogP
10
HBA
3
HBD
136.9
PSA (Ų)
0.06
QED
2
Ro5 Violations
26
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vaccinia virus CHEMBL613493 | IC50 | 7.17 | 7.11 | 68.0 | 2 |
| Human adenovirus 5 CHEMBL612237 | IC50 | 6.8 | 6.8 | 157.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.237 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vaccinia virus | IC50 | = | 68.0 | nM | 7.17 | Antiviral activity against VACV infected in Vero cells assessed as reduction in ... | 37390509 |
| Vaccinia virus | IC50 | = | 90.0 | nM | 7.05 | Antiviral activity against VACV infected in A549 cells assessed as reduction in ... | 37390509 |
| Human adenovirus 5 | IC50 | = | 157.0 | nM | 6.8 | Antiviral activity against AdV5 infected in A549 cells assessed as reduction in ... | 37390509 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37390509 | 10.1016/j.ejmech.2023.115601 | ADMET | 7 |
| 37390509 | 10.1016/j.ejmech.2023.115601 | Vaccinia virus | 2 |
| 37390509 | 10.1016/j.ejmech.2023.115601 | Lipid bilayer | 2 |
| 37390509 | 10.1016/j.ejmech.2023.115601 | A549 | 1 |
| 37390509 | 10.1016/j.ejmech.2023.115601 | Human adenovirus 5 | 1 |
| 37390509 | 10.1016/j.ejmech.2023.115601 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine