Compound Detail
CHEMBL1836554
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Basic Information
| ChEMBL ID | CHEMBL1836554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWSKQYINLNUCMK-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
373.2
MW (Da)
4.08
ALogP
4
HBA
0
HBD
41.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.17
EC50 1 meas. best 4.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanothione reductase CHEMBL1837 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
| Trypanothione reductase CHEMBL5131 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanothione reductase | IC50 | = | 6800.0 | nM | 5.17 | Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei... | 21851087 |
| Trypanothione reductase | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of trypanothione reductase from Trypanosoma cruzi by DTNB-coupled spe... | 21851087 |
| Trypanosoma brucei brucei | EC50 | = | 40000.0 | nM | 4.4 | Antitrypanosomal activity against blood stream form Trypanosoma brucei brucei by... | 21851087 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21851087 | 10.1021/jm200312v | Trypanothione reductase | 2 |
| 21851087 | 10.1021/jm200312v | Glutathione reductase, mitochondrial | 1 |
| 21851087 | 10.1021/jm200312v | Trypanosoma brucei brucei | 1 |
Data from ChEMBL 36 via Core Engine