Compound Detail
CHEMBL4879019
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CCOC(=O)c1cc(C)c(C(=O)OCCCCCCCCCCCCCC[n+]2ccc(/C=C/c3cc4c5c(c3O)CCCN5CCC4)cc2)c(O)c1.[Br-]
Basic Information
| ChEMBL ID | CHEMBL4879019 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOKVAPHVUGJHHA-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5029097 |
| Active Moiety | CHEMBL5029097 |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
712.0
MW (Da)
9.28
ALogP
7
HBA
2
HBD
100.2
PSA (Ų)
0.07
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.18
IC50 1 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alternative oxidase, mitochondrial CHEMBL4295594 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 6.18 | 6.1167 | 663.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alternative oxidase, mitochondrial | IC50 | = | 1.6 | nM | 8.8 | Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ub... | 33940464 |
| Trypanosoma brucei brucei | EC50 | = | 663.0 | nM | 6.18 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... | 33940464 |
| Trypanosoma brucei brucei | EC50 | = | 800.0 | nM | 6.1 | Antitrypanosomal activity against bloodstream form of wild type Trypanosoma bruc... | 33940464 |
| Trypanosoma brucei brucei | EC50 | = | 850.0 | nM | 6.07 | Antitrypanosomal activity against drug resistant Trypanosoma brucei B48 incubate... | 33940464 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33940464 | 10.1016/j.ejmech.2021.113470 | ADMET | 4 |
| 33940464 | 10.1016/j.ejmech.2021.113470 | Trypanosoma brucei brucei | 3 |
| 33940464 | 10.1016/j.ejmech.2021.113470 | Unchecked | 2 |
| 33940464 | 10.1016/j.ejmech.2021.113470 | HEK-293T | 1 |
| 33940464 | 10.1016/j.ejmech.2021.113470 | Alternative oxidase, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine