Compound Detail
CHEMBL488901
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Basic Information
| ChEMBL ID | CHEMBL488901 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXCMCGXJNYVCIH-WSVHSVRVSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
326.4
MW (Da)
3.52
ALogP
5
HBA
2
HBD
79.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.1
Ki 1 meas. best 4.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Lactoylglutathione lyase CHEMBL2424 | Ki | 4.13 | 4.13 | 74000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 800.0 | nM | 6.1 | Inhibition of TrxR preincuabatd for 2 mins | 18678491 |
| Lactoylglutathione lyase | Ki | = | 74000.0 | nM | 4.13 | Inhibition of human recombinant His-tagged glyoxalase 1 expressed in Escherichia... | 21237663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18678491 | 10.1016/j.bmc.2008.07.054 | A549 | 2 |
| 18678491 | 10.1016/j.bmc.2008.07.054 | Unchecked | 1 |
| 18678491 | 10.1016/j.bmc.2008.07.054 | MCF7 | 1 |
| 18678491 | 10.1016/j.bmc.2008.07.054 | HepG2 | 1 |
| 21237663 | 10.1016/j.bmc.2010.12.039 | Lactoylglutathione lyase | 1 |
Data from ChEMBL 36 via Core Engine