Compound Detail
CHEMBL5281271
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CCCCNCC(O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL5281271 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QIALOLCQVZARHB-KUCVQZNWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
-3.66
ALogP
12
HBA
7
HBD
201.5
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phospho-N-acetylmuramoyl-pentapeptide-transferase CHEMBL3957 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phospho-N-acetylmuramoyl-pentapeptide-transferase | IC50 | = | 330.0 | nM | 6.48 | Inhibition of MraY in Escherichia coli K12 | 27607900 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27607900 | 10.1021/acs.jmedchem.6b00325 | Escherichia coli | 1 |
| 27607900 | 10.1021/acs.jmedchem.6b00325 | Phospho-N-acetylmuramoyl-pentapeptide-transferase | 1 |
Data from ChEMBL 36 via Core Engine