Compound Detail
CHEMBL84221
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Basic Information
| ChEMBL ID | CHEMBL84221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMJHVRZVOPXOPA-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
556.9
MW (Da)
6.52
ALogP
4
HBA
3
HBD
39.3
PSA (Ų)
0.10
QED
2
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.8
Ki 1 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | IC50 | 6.8 | 6.5125 | 160.0 | 4 |
| Trypanothione reductase CHEMBL5131 | Ki | 5.44 | 5.44 | 3620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | IC50 | = | 160.0 | nM | 6.8 | Tested in vitro for trypanocidal activity against KETRI 243 an uncloned clinical... | 11206471 |
| Trypanosoma brucei | IC50 | = | 270.0 | nM | 6.57 | Tested in vitro for trypanocidal activity against KETRI 269 an uncloned clinical... | 11206471 |
| Trypanosoma brucei | IC50 | = | 400.0 | nM | 6.4 | Tested in vitro for trypanocidal activity against a drug sensitive strain of Try... | 11206471 |
| Trypanosoma brucei | IC50 | = | 530.0 | nM | 6.28 | Tested in vitro for trypanocidal activity against KETRI 243-As-10-3 a pentamidin... | 11206471 |
| Trypanothione reductase | Ki | = | 3620.0 | nM | 5.44 | Tested for binding affinity against trypanothione reductase from Trypanosoma cru... | 11206471 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11206471 | 10.1016/s0960-894x(00)00643-0 | Trypanosoma brucei | 4 |
| 11206471 | 10.1016/s0960-894x(00)00643-0 | Trypanothione reductase | 1 |
Data from ChEMBL 36 via Core Engine