Compound Detail
CHEMBL4749729
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Basic Information
| ChEMBL ID | CHEMBL4749729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYAQFNKZLHENBB-LPYMAVHISA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
388.4
MW (Da)
4.27
ALogP
5
HBA
2
HBD
83.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.3
IC50 1 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.3 | 5.3783 | 500.0 | 6 |
| Lactoylglutathione lyase CHEMBL2424 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 500.0 | nM | 6.3 | Inhibition of beta-lactamase L1 (unknown origin) expressed in Escherichia coli B... | 32937203 |
| Unchecked | Ki | = | 1700.0 | nM | 5.77 | Inhibition of beta-lactamase NDM1 (unknown origin) expressed in Escherichia coli... | 32937203 |
| Unchecked | Ki | = | 2400.0 | nM | 5.62 | Inhibition of beta-lactamase VIM2 (unknown origin) expressed in Escherichia coli... | 32937203 |
| Unchecked | Ki | = | 5000.0 | nM | 5.3 | Inhibition of beta-lactamase VIM4 (unknown origin) expressed in Escherichia coli... | 32937203 |
| Unchecked | Ki | = | 15000.0 | nM | 4.82 | Inhibition of beta-lactamase CphA (unknown origin) expressed in Escherichia coli... | 32937203 |
| Lactoylglutathione lyase | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of human Glyoxalase-1 expressed in Escherichia coli BL21 (DE3) | 32937203 |
| Unchecked | Ki | = | 34400.0 | nM | 4.46 | Inhibition of beta-lactamase IMP-1 (unknown origin) expressed in Escherichia col... | 32937203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32937203 | 10.1016/j.ejmech.2020.112720 | Unchecked | 10 |
| 32937203 | 10.1016/j.ejmech.2020.112720 | Escherichia coli | 5 |
| 32937203 | 10.1016/j.ejmech.2020.112720 | Lactoylglutathione lyase | 1 |
Data from ChEMBL 36 via Core Engine