Compound Detail
CHEMBL4450158
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C#Cc1ccc(N(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL4450158 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UZRWBPRBHDLANH-KBPBESRZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
466.5
MW (Da)
-0.41
ALogP
8
HBA
6
HBD
199.4
PSA (Ų)
0.14
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lactoylglutathione lyase CHEMBL2424 | Ki | 8.15 | 8.15 | 7.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lactoylglutathione lyase | Ki | = | 7.0 | nM | 8.15 | Competitive inhibition of human Glyoxalase-1 using GSH and MGO as substrate | 31879183 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31879183 | 10.1016/j.bmc.2019.115243 | Lactoylglutathione lyase | 1 |
Data from ChEMBL 36 via Core Engine