Compound Detail
CHEMBL131578
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N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(=O)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL131578 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJDQQFLYKZABLT-RYUDHWBXSA-N |
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
476.9
MW (Da)
0.27
ALogP
8
HBA
6
HBD
199.4
PSA (Ų)
0.19
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lactoylglutathione lyase CHEMBL2424 | Ki | 7.34 | 6.6 | 46.0 | 6 |
| Hydroxyacylglutathione hydrolase, mitochondrial CHEMBL3627591 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.44 | 5.44 | 3600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lactoylglutathione lyase | Ki | = | 46.0 | nM | 7.34 | Binding affinity for Glyoxalase I | 11052803 |
| Lactoylglutathione lyase | Ki | = | 46.0 | nM | 7.34 | Competitive inhibition of GLO1 (unknown origin) | 24856185 |
| Lactoylglutathione lyase | Ki | = | 46.0 | nM | 7.34 | Inhibition of human glyoxalase 1 | 26320622 |
| Lactoylglutathione lyase | Ki | = | 46.0 | nM | 7.34 | Inhibition of human erythrocyte Glyoxalase-1 | 31879183 |
| Hydroxyacylglutathione hydrolase, mitochondrial | Ki | = | 1700.0 | nM | 5.77 | Inhibition of bovine liver glyoxalase 2 | 26320622 |
| Lactoylglutathione lyase | Ki | = | 3600.0 | nM | 5.44 | Binding affinity on yeast glyoxalase I (GlxI) was determined | 11052803 |
| Unchecked | Ki | = | 3600.0 | nM | 5.44 | Inhibition of yeast glyoxalase 1 | 26320622 |
| Lactoylglutathione lyase | Ki | = | 16000.0 | nM | 4.8 | Binding affinity on Pseudomonas putida glyoxalase I (GlxI) was determined | 11052803 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11052803 | 10.1021/jm000160l | Lactoylglutathione lyase | 3 |
| 26320622 | 10.1016/j.bmcl.2015.08.055 | Unchecked | 3 |
| 24856185 | 10.1016/j.bmc.2014.04.055 | Lactoylglutathione lyase | 1 |
| 26320622 | 10.1016/j.bmcl.2015.08.055 | Lactoylglutathione lyase | 1 |
| 26320622 | 10.1016/j.bmcl.2015.08.055 | Hydroxyacylglutathione hydrolase, mitochondrial | 1 |
| 31879183 | 10.1016/j.bmc.2019.115243 | Lactoylglutathione lyase | 1 |
Data from ChEMBL 36 via Core Engine