Compound Detail
CHEMBL4213740
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Cc1cc(OCCCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc(O)c1C(=O)O.[Br-]
Basic Information
| ChEMBL ID | CHEMBL4213740 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTVALFIHTCJQIA-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4300407 |
| Active Moiety | CHEMBL4300407 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
611.8
MW (Da)
9.06
ALogP
3
HBA
2
HBD
66.8
PSA (Ų)
0.08
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.89
IC50 1 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alternative oxidase, mitochondrial CHEMBL4295594 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 7.89 | 7.89 | 13.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alternative oxidase, mitochondrial | IC50 | = | 4.2 | nM | 8.38 | Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ub... | 30258542 |
| Trypanosoma brucei brucei | EC50 | = | 13.0 | nM | 7.89 | Antiparasitic activity against bloodstream trypomastigote stage of wild type Try... | 30258542 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30258542 | 10.1021/acsmedchemlett.8b00282 | Trypanosoma brucei brucei | 3 |
| 30258542 | 10.1021/acsmedchemlett.8b00282 | Unchecked | 2 |
| 30258542 | 10.1021/acsmedchemlett.8b00282 | Alternative oxidase, mitochondrial | 1 |
| 30258542 | 10.1021/acsmedchemlett.8b00282 | HEK-293T | 1 |
Data from ChEMBL 36 via Core Engine