Compound Detail
CHEMBL211958
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Basic Information
| ChEMBL ID | CHEMBL211958 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBKDALTZEUBYTQ-PGACXJNKSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
234.2
MW (Da)
2.44
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.21
Ki 1 meas. best 4.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LNCaP CHEMBL612518 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| Lactoylglutathione lyase CHEMBL2424 | Ki | 4.05 | 4.05 | 90000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LNCaP | IC50 | = | 6200.0 | nM | 5.21 | Cytotoxicity against human LNCaP cell line | 16789753 |
| PC-3 | IC50 | = | 8000.0 | nM | 5.1 | Cytotoxicity against human PC3 cell line | 16789753 |
| Lactoylglutathione lyase | Ki | = | 90000.0 | nM | 4.05 | Inhibition of human recombinant His-tagged glyoxalase 1 expressed in Escherichia... | 21237663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16789753 | 10.1021/jm051043z | LNCaP | 1 |
| 16789753 | 10.1021/jm051043z | PC-3 | 1 |
| 21237663 | 10.1016/j.bmc.2010.12.039 | Lactoylglutathione lyase | 1 |
Data from ChEMBL 36 via Core Engine