Compound Detail
CHEMBL85161
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c1ccc(CCCNCCCN(CCCCN(CCCc2ccccc2)CCCN(CCCc2ccccc2)CCCc2ccccc2)CCCc2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL85161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRBBTQSUJQVRMG-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
793.2
MW (Da)
11.21
ALogP
4
HBA
1
HBD
21.8
PSA (Ų)
0.04
QED
2
Ro5 Violations
33
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.66
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 | 151.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 5.66 | 5.4775 | 2200.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanothione reductase | Ki | = | 151.0 | nM | 6.82 | Tested for binding affinity against trypanothione reductase from Trypanosoma cru... | 11206471 |
| Trypanosoma brucei | IC50 | = | 2200.0 | nM | 5.66 | Tested in vitro for trypanocidal activity against KETRI 269 an uncloned clinical... | 11206471 |
| Trypanosoma brucei | IC50 | = | 3050.0 | nM | 5.52 | Tested in vitro for trypanocidal activity against a drug sensitive strain of Try... | 11206471 |
| Trypanosoma brucei | IC50 | = | 3350.0 | nM | 5.47 | Tested in vitro for trypanocidal activity against KETRI 243 an uncloned clinical... | 11206471 |
| Trypanosoma brucei | IC50 | = | 5500.0 | nM | 5.26 | Tested in vitro for trypanocidal activity against KETRI 243-As-10-3 a pentamidin... | 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