Compound Detail
CHEMBL4475677
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CCCCCCCCCCCCCCCCC[C@@H]1CN[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N(C)[C@@H]1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4475677 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIJIAZHWTIZXMV-BRLZVDOZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
784.0
MW (Da)
0.71
ALogP
14
HBA
8
HBD
259.1
PSA (Ų)
0.07
QED
3
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phospho-N-acetylmuramoyl-pentapeptide-transferase CHEMBL1770035 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phospho-N-acetylmuramoyl-pentapeptide-transferase | IC50 | = | 2.6 | nM | 8.59 | Inhibition of MraY in Staphylococcus aureus | 30933853 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30933853 | 10.1016/j.ejmech.2019.01.071 | Enterococcus faecalis | 4 |
| 30933853 | 10.1016/j.ejmech.2019.01.071 | Staphylococcus aureus | 4 |
| 30933853 | 10.1016/j.ejmech.2019.01.071 | Enterococcus faecium | 4 |
| 30933853 | 10.1016/j.ejmech.2019.01.071 | Phospho-N-acetylmuramoyl-pentapeptide-transferase | 1 |
Data from ChEMBL 36 via Core Engine