Compound Detail
CHEMBL4284923
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CO[C@H]1[C@H](O[C@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](NCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]2CCNC(=N)N2)[C@@H](O)C(C)C)C(=O)O)O[C@H](CNC(C)=O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4284923 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLESIXPPLUNLCM-YUSYNUEUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
988.0
MW (Da)
-6.51
ALogP
19
HBA
16
HBD
435.7
PSA (Ų)
0.04
QED
3
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phospho-N-acetylmuramoyl-pentapeptide-transferase CHEMBL1770035 | IC50 | 10.03 | 10.03 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phospho-N-acetylmuramoyl-pentapeptide-transferase | IC50 | = | 0.093 | nM | 10.03 | Inhibition of Staphylococcus aureus MraY expressed in Escherichia coli membrane ... | 29553733 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29553733 | 10.1021/acs.jnatprod.7b01054 | Phospho-N-acetylmuramoyl-pentapeptide-transferase | 2 |
| 29553733 | 10.1021/acs.jnatprod.7b01054 | Escherichia coli | 2 |
| 29553733 | 10.1021/acs.jnatprod.7b01054 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine