Compound Detail
CHEMBL128935
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccccc1)C(=O)NCC(=O)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL128935 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GAALWJSKDIUONK-RYUDHWBXSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
442.4
MW (Da)
-0.39
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 5 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lactoylglutathione lyase CHEMBL2424 | Ki | 7.85 | 6.192 | 14.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lactoylglutathione lyase | Ki | = | 14.0 | nM | 7.85 | Inhibition of human GLO1 | 30628789 |
| Lactoylglutathione lyase | Ki | = | 160.0 | nM | 6.8 | Binding affinity for Glyoxalase I | 11052803 |
| Lactoylglutathione lyase | Ki | = | 160.0 | nM | 6.8 | Inhibition of human erythrocyte Glyoxalase-1 | 31879183 |
| Lactoylglutathione lyase | Ki | = | 11000.0 | nM | 4.96 | Binding affinity on yeast glyoxalase I (GlxI) was determined | 11052803 |
| Lactoylglutathione lyase | Ki | = | 28000.0 | nM | 4.55 | 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 |
| 30628789 | 10.1021/acs.jmedchem.8b01868 | Lactoylglutathione lyase | 1 |
| 31879183 | 10.1016/j.bmc.2019.115243 | Lactoylglutathione lyase | 1 |
Data from ChEMBL 36 via Core Engine