Compound Detail
CHEMBL4249714
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O=C(OCCCCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(O)cc1F.[Br-]
Basic Information
| ChEMBL ID | CHEMBL4249714 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FHNDHBWSDZOSLG-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4302925 |
| Active Moiety | CHEMBL4302925 |
4
Targets
7
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
613.8
MW (Da)
9.36
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.07
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 9.6
IC50 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 9.6 | 9.42 | 0.2 | 4 |
| Trypanosoma brucei CHEMBL612849 | EC50 | 9.12 | 9.12 | 0.8 | 1 |
| Trypanosoma congolense CHEMBL4296607 | EC50 | 7.75 | 7.75 | 18.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | EC50 | = | 0.25 | nM | 9.6 | Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma ... | 29544150 |
| Trypanosoma brucei brucei | EC50 | = | 0.37 | nM | 9.43 | Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma ... | 29544150 |
| Trypanosoma brucei brucei | EC50 | = | 0.39 | nM | 9.41 | Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... | 29544150 |
| Trypanosoma brucei brucei | EC50 | = | 0.58 | nM | 9.24 | Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... | 29544150 |
| Trypanosoma brucei | EC50 | = | 0.75 | nM | 9.12 | Anti-parasitic activity against bloodstream trypomastigote stage of pentamidine/... | 29544150 |
| Trypanosoma congolense | EC50 | = | 18.0 | nM | 7.75 | Anti-parasitic activity against bloodstream form of Trypanosoma congolense IL300... | 29544150 |
| Unchecked | IC50 | = | 30.0 | nM | 7.52 | Inhibition of recombinant N-terminal His6 tagged SUMO-fused Trypanosoma brucei b... | 29544150 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29544150 | 10.1016/j.ejmech.2018.02.075 | Trypanosoma brucei brucei | 8 |
| 29544150 | 10.1016/j.ejmech.2018.02.075 | Unchecked | 4 |
| 29544150 | 10.1016/j.ejmech.2018.02.075 | Trypanosoma congolense | 2 |
| 29544150 | 10.1016/j.ejmech.2018.02.075 | ADMET | 1 |
| 29544150 | 10.1016/j.ejmech.2018.02.075 | Trypanosoma brucei | 1 |
| 29544150 | 10.1016/j.ejmech.2018.02.075 | HFF | 1 |
Data from ChEMBL 36 via Core Engine