Compound Detail
CHEMBL3629116
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O=C(O)CNC(=O)C(CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CCC(NCCC(=O)OCCNC(=O)CCNC(=O)CC(=O)NCCNC(=O)CC(=O)NCCC(=O)NCCOC(=O)CCNC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3629116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPQWPFYRTPOFJE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1611.3
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lactoylglutathione lyase CHEMBL2424 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Hydroxyacylglutathione hydrolase, mitochondrial CHEMBL3627591 | Ki | 7.09 | 7.09 | 81.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.43 | 5.43 | 3700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lactoylglutathione lyase | Ki | = | 0.3 | nM | 9.52 | Inhibition of 6-His tagged recombinant human glyoxalase 1 transfected in Escheri... | 26320622 |
| Hydroxyacylglutathione hydrolase, mitochondrial | Ki | = | 81.0 | nM | 7.09 | Inhibition of bovine liver glyoxalase 2 | 26320622 |
| Unchecked | Ki | = | 3700.0 | nM | 5.43 | Inhibition of yeast glyoxalase 1 | 26320622 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26320622 | 10.1016/j.bmcl.2015.08.055 | Unchecked | 3 |
| 26320622 | 10.1016/j.bmcl.2015.08.055 | Lactoylglutathione lyase | 2 |
| 26320622 | 10.1016/j.bmcl.2015.08.055 | Hydroxyacylglutathione hydrolase, mitochondrial | 1 |
| 26320622 | 10.1016/j.bmcl.2015.08.055 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine