Compound Detail
CHEMBL536752
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Basic Information
| ChEMBL ID | CHEMBL536752 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRRKQCKNKRZOPV-UHFFFAOYSA-N |
| Parent Compound | CHEMBL264166 |
| Active Moiety | CHEMBL264166 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
246.1
MW (Da)
3.13
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.48
EC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | EC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Trypanothione reductase CHEMBL1837 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| Glutathione reductase, mitochondrial CHEMBL2755 | IC50 | 4.19 | 4.19 | 64800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | EC50 | = | 1000.0 | nM | 6.0 | Antiproliferative activity against Trypanosoma brucei | 17197182 |
| Trypanothione reductase | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of TR by DTNB-coupled assay | 17197182 |
| Glutathione reductase, mitochondrial | IC50 | = | 64800.0 | nM | 4.19 | Inhibition of human GR | 17197182 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17197182 | 10.1016/j.bmcl.2006.12.016 | Trypanothione reductase | 1 |
| 17197182 | 10.1016/j.bmcl.2006.12.016 | Glutathione reductase, mitochondrial | 1 |
| 17197182 | 10.1016/j.bmcl.2006.12.016 | Unchecked | 1 |
| 17197182 | 10.1016/j.bmcl.2006.12.016 | Trypanosoma brucei | 1 |
Data from ChEMBL 36 via Core Engine