Compound Detail
CHEMBL5284675
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CC(C)[C@H](NC(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCN[C@@H](CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)C(=O)O)[C@@H](O)C(C)C)[C@@H]1CCNC(=N)N1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5284675 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLSOKIUKJKZSLZ-TZAJGVHHSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
798.9
MW (Da)
-4.35
ALogP
14
HBA
14
HBD
358.6
PSA (Ų)
0.06
QED
3
Ro5 Violations
20
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phospho-N-acetylmuramoyl-pentapeptide-transferase CHEMBL3559642 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phospho-N-acetylmuramoyl-pentapeptide-transferase | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of MraY in Escherichia coli | 27607900 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27607900 | 10.1021/acs.jmedchem.6b00325 | Phospho-N-acetylmuramoyl-pentapeptide-transferase | 1 |
| 27607900 | 10.1021/acs.jmedchem.6b00325 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine