Compound Detail
CHEMBL160637
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Basic Information
| ChEMBL ID | CHEMBL160637 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PABOXSDDWFGULW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
456.6
MW (Da)
5.06
ALogP
5
HBA
2
HBD
86.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanothione reductase CHEMBL5131 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.39 | 4.39 | 41000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanothione reductase | IC50 | = | 300.0 | nM | 6.52 | Concentration required for inhibition of Trypanothione reductase (TcTR) from Try... | 10762041 |
| Unchecked | IC50 | = | 41000.0 | nM | 4.39 | Concentration required for inhibition of human homologous Disulphide oxidoreduct... | 10762041 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10762041 | 10.1016/s0960-894x(00)00056-1 | Trypanothione reductase | 2 |
| 10762041 | 10.1016/s0960-894x(00)00056-1 | Unchecked | 1 |
| 28886510 | 10.1016/j.ejmech.2017.08.014 | Glutathione reductase, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine