Compound Detail
CHEMBL4445254
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Basic Information
| ChEMBL ID | CHEMBL4445254 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJESHMCVGWCFEC-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
321.8
MW (Da)
2.68
ALogP
3
HBA
4
HBD
73.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D-alanine--D-alanine ligase CHEMBL4523951 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D-alanine--D-alanine ligase | IC50 | = | 630.0 | nM | 6.2 | Inhibition of Enterococcus faecalis JH2-2 C-terminal 6His-tagged DdlB expressed ... | 30300845 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30300845 | 10.1016/j.ejmech.2018.09.067 | Staphylococcus aureus | 6 |
| 30300845 | 10.1016/j.ejmech.2018.09.067 | Enterococcus faecalis | 4 |
| 30300845 | 10.1016/j.ejmech.2018.09.067 | D-alanine--D-alanine ligase | 2 |
| 30300845 | 10.1016/j.ejmech.2018.09.067 | Klebsiella pneumoniae | 1 |
| 30300845 | 10.1016/j.ejmech.2018.09.067 | Escherichia coli | 1 |
| 30300845 | 10.1016/j.ejmech.2018.09.067 | Pseudomonas aeruginosa | 1 |
Data from ChEMBL 36 via Core Engine