Compound Detail
CHEMBL120147
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
Basic Information
| ChEMBL ID | CHEMBL120147 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCJQERPCMJXITB-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
339.3
MW (Da)
2.34
ALogP
5
HBA
2
HBD
114.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutathione reductase, mitochondrial CHEMBL2755 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
| Thioredoxin reductase CHEMBL2096978 | IC50 | 7.75 | 6.4067 | 18.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutathione reductase, mitochondrial | IC50 | = | 4.1 | nM | 8.39 | Inhibitory concentration against human glutathione reductase | 16250662 |
| Thioredoxin reductase | IC50 | = | 18.0 | nM | 7.75 | Inhibitory concentration against wild type human thioredoxin reductase (5 nM) pr... | 16250662 |
| Thioredoxin reductase | IC50 | = | 215.0 | nM | 6.67 | Inhibitory concentration against wild type mutant human thioredoxin reductase (h... | 16250662 |
| Thioredoxin reductase | IC50 | = | 16000.0 | nM | 4.8 | Inhibitory concentration (25 uM) against human thioredoxin reductase | 16250662 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16250662 | 10.1021/jm050256l | Thioredoxin reductase | 6 |
| 12443785 | 10.1016/s0960-894x(02)00788-6 | Trypanosoma cruzi | 1 |
| 12443785 | 10.1016/s0960-894x(02)00788-6 | Trypanosoma brucei | 1 |
| 12443785 | 10.1016/s0960-894x(02)00788-6 | Leishmania infantum | 1 |
| 12443785 | 10.1016/s0960-894x(02)00788-6 | MRC5 | 1 |
| 12443785 | 10.1016/s0960-894x(02)00788-6 | Trypanothione reductase | 1 |
| 12443785 | 10.1016/s0960-894x(02)00788-6 | ADMET | 1 |
| 16250662 | 10.1021/jm050256l | Glutathione reductase, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine