Compound Detail
CHEMBL4452848
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NC[C@H]1O[C@@H](O[C@@H](Cc2cn(CCCCCCCCCCOc3ccc(C(=O)c4ccccc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4452848 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPOZBPIXNVBSFL-LDRFSWIBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
792.9
MW (Da)
1.21
ALogP
16
HBA
6
HBD
246.5
PSA (Ų)
0.05
QED
3
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phospho-N-acetylmuramoyl-pentapeptide-transferase CHEMBL3559642 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| Phospho-N-acetylmuramoyl-pentapeptide-transferase CHEMBL4295560 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phospho-N-acetylmuramoyl-pentapeptide-transferase | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of MraY in Escherichia coli | 27607900 |
| Phospho-N-acetylmuramoyl-pentapeptide-transferase | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of MraY in Aquifex aeolicus | 30933853 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30933853 | 10.1016/j.ejmech.2019.01.071 | Phospho-N-acetylmuramoyl-pentapeptide-transferase | 1 |
| 27607900 | 10.1021/acs.jmedchem.6b00325 | Phospho-N-acetylmuramoyl-pentapeptide-transferase | 1 |
Data from ChEMBL 36 via Core Engine