Compound Detail
CHEMBL4080586
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O=C(OCCCCCCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(O)cc1O.[Br-]
Basic Information
| ChEMBL ID | CHEMBL4080586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUPWENIIOGPPLU-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4117052 |
| Active Moiety | CHEMBL4117052 |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
639.8
MW (Da)
9.71
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.05
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 8.3 | 8.15 | 5.0 | 3 |
| Trypanosoma congolense CHEMBL4296607 | EC50 | 6.91 | 6.91 | 122.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | EC50 | = | 5.0 | nM | 8.3 | Trypanocidal activity against bloodstream trypomastigote stage of wild-type Tryp... | 28112515 |
| Trypanosoma brucei brucei | EC50 | = | 8.0 | nM | 8.1 | Anti-parasitic activity against diminazene, pentamidine and melaminophenyl arsen... | 28112515 |
| Trypanosoma brucei brucei | EC50 | = | 9.0 | nM | 8.05 | Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... | 28112515 |
| Trypanosoma congolense | EC50 | = | 122.0 | nM | 6.91 | Anti-parasitic activity against bloodstream form of Trypanosoma congolense IL300... | 28112515 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28112515 | 10.1021/acs.jmedchem.6b01740 | Trypanosoma brucei brucei | 4 |
| 28112515 | 10.1021/acs.jmedchem.6b01740 | Unchecked | 4 |
| 28112515 | 10.1021/acs.jmedchem.6b01740 | Trypanosoma congolense | 1 |
| 28112515 | 10.1021/acs.jmedchem.6b01740 | HFF | 1 |
| 29544150 | 10.1016/j.ejmech.2018.02.075 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine