Compound Detail
CHEMBL4592367
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CCCCCCCCCCn1cc(C[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)nn1
Basic Information
| ChEMBL ID | CHEMBL4592367 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATWVCNSBEXAUNR-UJXKYUOASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
596.7
MW (Da)
-1.08
ALogP
14
HBA
6
HBD
220.2
PSA (Ų)
0.13
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phospho-N-acetylmuramoyl-pentapeptide-transferase CHEMBL4295560 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phospho-N-acetylmuramoyl-pentapeptide-transferase | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of MraY in Aquifex aeolicus | 30933853 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30933853 | 10.1016/j.ejmech.2019.01.071 | Staphylococcus aureus | 2 |
| 30933853 | 10.1016/j.ejmech.2019.01.071 | Phospho-N-acetylmuramoyl-pentapeptide-transferase | 1 |
| 30933853 | 10.1016/j.ejmech.2019.01.071 | Escherichia coli | 1 |
| 30933853 | 10.1016/j.ejmech.2019.01.071 | Citrobacter freundii | 1 |
| 30933853 | 10.1016/j.ejmech.2019.01.071 | Pseudomonas aeruginosa | 1 |
| 30933853 | 10.1016/j.ejmech.2019.01.071 | Enterococcus faecium | 1 |
Data from ChEMBL 36 via Core Engine