Compound Detail
CHEMBL3398189
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Basic Information
| ChEMBL ID | CHEMBL3398189 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJXJWZFPYVJZEU-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
586.9
MW (Da)
6.84
ALogP
4
HBA
2
HBD
58.5
PSA (Ų)
0.17
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.82
Ki 1 meas. best 6.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanothione reductase CHEMBL5131 | Ki | 6.59 | 6.59 | 255.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 5.82 | 5.4167 | 1500.0 | 3 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.59 | 5.59 | 2550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanothione reductase | Ki | = | 255.0 | nM | 6.59 | Inhibition of Trypanosoma cruzi trypanothione reductase assessed as reduction of... | 25661449 |
| Trypanosoma brucei rhodesiense | IC50 | = | 1500.0 | nM | 5.82 | Trypanocidal activity against clinical isolate Trypanosoma brucei rhodesiense KE... | 25661449 |
| Trypanosoma brucei rhodesiense | IC50 | = | 1690.0 | nM | 5.77 | Trypanocidal activity against clinical isolate Trypanosoma brucei rhodesiense KE... | 25661449 |
| Trypanosoma brucei brucei | IC50 | = | 2550.0 | nM | 5.59 | Trypanocidal activity against drug-sensitive Trypanosoma brucei brucei Lab 110 E... | 25661449 |
| Trypanosoma brucei rhodesiense | IC50 | = | 22000.0 | nM | 4.66 | Trypanocidal activity against pentamidine and melarsoprol-resistant Trypanosoma ... | 25661449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25661449 | 10.1016/j.bmc.2015.01.018 | Trypanosoma brucei rhodesiense | 3 |
| 25661449 | 10.1016/j.bmc.2015.01.018 | Trypanosoma brucei brucei | 2 |
| 25661449 | 10.1016/j.bmc.2015.01.018 | Trypanothione reductase | 1 |
| 25661449 | 10.1016/j.bmc.2015.01.018 | Mus musculus | 1 |
| 25661449 | 10.1016/j.bmc.2015.01.018 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine