Compound Detail
CHEMBL5574358
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CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL5574358 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNADFYXUNPLSOE-OUZREKFBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
505.5
MW (Da)
3.24
ALogP
7
HBA
3
HBD
139.9
PSA (Ų)
0.21
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sortase A CHEMBL5362 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sortase A | IC50 | = | 5600.0 | nM | 5.25 | Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPAT... | 38170998 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38170998 | 10.1021/acs.jmedchem.3c01615 | Sortase A | 1 |
| 38170998 | 10.1021/acs.jmedchem.3c01615 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine