Compound Detail
CHEMBL128872
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)c1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL128872 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQPLOQWSCZRUCA-RYUDHWBXSA-N |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
521.4
MW (Da)
0.38
ALogP
8
HBA
6
HBD
199.4
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lactoylglutathione lyase CHEMBL2424 | Ki | 7.85 | 6.894 | 14.0 | 5 |
| Glyoxalase I CHEMBL6057 | Ki | 5.94 | 5.93 | 1150.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lactoylglutathione lyase | Ki | = | 14.0 | nM | 7.85 | Binding affinity for Glyoxalase I | 11052803 |
| Lactoylglutathione lyase | Ki | = | 14.0 | nM | 7.85 | Inhibition of human glyoxalase 1 | 26320622 |
| Lactoylglutathione lyase | Ki | = | 14.0 | nM | 7.85 | Inhibition of human erythrocyte Glyoxalase-1 | 31879183 |
| Glyoxalase I | Ki | = | 1150.0 | nM | 5.94 | Inhibition of yeast glyoxalase 1 | 19610604 |
| Lactoylglutathione lyase | Ki | = | 1200.0 | nM | 5.92 | Binding affinity on yeast glyoxalase I (GlxI) was determined | 11052803 |
| Glyoxalase I | Ki | = | 1200.0 | nM | 5.92 | Inhibition of yeast glyoxalase1 | 16997560 |
| Lactoylglutathione lyase | Ki | = | 10000.0 | nM | 5.0 | 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 |
| 16997560 | 10.1016/j.bmcl.2006.08.121 | ADMET | 1 |
| 16997560 | 10.1016/j.bmcl.2006.08.121 | Glyoxalase I | 1 |
| 19610604 | 10.1021/jm900382u | Glyoxalase I | 1 |
| 26320622 | 10.1016/j.bmcl.2015.08.055 | Lactoylglutathione lyase | 1 |
| 31879183 | 10.1016/j.bmc.2019.115243 | Lactoylglutathione lyase | 1 |
Data from ChEMBL 36 via Core Engine