Compound Detail
CHEMBL554295
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Basic Information
| ChEMBL ID | CHEMBL554295 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXOXHAZJXDYBOQ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
312.4
MW (Da)
2.36
ALogP
5
HBA
0
HBD
44.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Sortase A CHEMBL5362 | IC50 | 5.0 | 4.685 | 10100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of human GSK3-beta | 18929433 |
| Sortase A | IC50 | = | 10100.0 | nM | 5.0 | Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherich... | 32639734 |
| Sortase A | IC50 | = | 42700.0 | nM | 4.37 | Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherich... | 32639734 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32639734 | 10.1021/acs.jmedchem.0c00803 | Sortase A | 2 |
| 18929433 | 10.1016/j.ejmech.2008.08.012 | Glycogen synthase kinase-3 beta | 1 |
| 32639734 | 10.1021/acs.jmedchem.0c00803 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine