Compound Detail
CHEMBL82641
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Basic Information
| ChEMBL ID | CHEMBL82641 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDRYSJINSXWXST-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
499.8
MW (Da)
6.54
ALogP
3
HBA
2
HBD
27.3
PSA (Ų)
0.16
QED
1
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.66
Ki 2 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | IC50 | 6.66 | 6.4275 | 220.0 | 4 |
| Trypanothione reductase CHEMBL5131 | Ki | 5.46 | 5.46 | 3500.0 | 2 |
| Glutamate NMDA receptor CHEMBL1907608 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | IC50 | = | 220.0 | nM | 6.66 | Tested in vitro for trypanocidal activity against a drug sensitive strain of Try... | 11206471 |
| Trypanosoma brucei | IC50 | = | 360.0 | nM | 6.44 | Tested in vitro for trypanocidal activity against KETRI 243 an uncloned clinical... | 11206471 |
| Trypanosoma brucei | IC50 | = | 460.0 | nM | 6.34 | Tested in vitro for trypanocidal activity against KETRI 243-As-10-3 a pentamidin... | 11206471 |
| Trypanosoma brucei | IC50 | = | 540.0 | nM | 6.27 | Tested in vitro for trypanocidal activity against KETRI 269 an uncloned clinical... | 11206471 |
| Trypanothione reductase | Ki | = | 3500.0 | nM | 5.46 | Tested for binding affinity against trypanothione reductase from Trypanosoma cru... | 11206471 |
| Trypanothione reductase | Ki | = | 3500.0 | nM | 5.46 | Inhibition of Trypanosoma cruzi TryR assessed as inhibition constant | 28886510 |
| Glutamate NMDA receptor | IC50 | = | 9500.0 | nM | 5.02 | Inhibition of [3H]MK-801 binding to rat NMDA receptor | 16563762 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11206471 | 10.1016/s0960-894x(00)00643-0 | Trypanosoma brucei | 4 |
| 16563762 | 10.1016/j.bmcl.2006.03.015 | Glutamate NMDA receptor | 2 |
| 11206471 | 10.1016/s0960-894x(00)00643-0 | Trypanothione reductase | 1 |
| 28886510 | 10.1016/j.ejmech.2017.08.014 | Trypanothione reductase | 1 |
Data from ChEMBL 36 via Core Engine