Compound Detail
CHEMBL199020
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Basic Information
| ChEMBL ID | CHEMBL199020 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVVNAYUSFCYGPS-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
235.4
MW (Da)
2.90
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.22
Ki 1 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanothione reductase CHEMBL5131 | Ki | 6.82 | 6.82 | 150.0 | 1 |
| Trypanothione reductase CHEMBL5131 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanothione reductase | Ki | = | 150.0 | nM | 6.82 | Mixed inhibition of trypanothione reductase from Trypanosoma cruzi using TSST su... | 16335933 |
| Trypanothione reductase | IC50 | = | 600.0 | nM | 6.22 | Inhibitory activity against trypanothione reductase from Trypanosoma cruzi using... | 16335933 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16335933 | 10.1021/jm050819t | Trypanothione reductase | 2 |
| 16335933 | 10.1021/jm050819t | Leishmania donovani | 1 |
| 16335933 | 10.1021/jm050819t | Trypanosoma cruzi | 1 |
| 16335933 | 10.1021/jm050819t | Trypanosoma brucei rhodesiense | 1 |
| 16335933 | 10.1021/jm050819t | Plasmodium falciparum | 1 |
| 16335933 | 10.1021/jm050819t | KB | 1 |
Data from ChEMBL 36 via Core Engine