Compound Detail
CHEMBL4240979
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Basic Information
| ChEMBL ID | CHEMBL4240979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ABIKBBKPRVUFCD-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
378.5
MW (Da)
5.44
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 5.85
IC50 1 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 5.85 | 5.69 | 1400.0 | 4 |
| Trypanosoma brucei CHEMBL612849 | EC50 | 5.44 | 5.44 | 3600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 330.0 | nM | 6.48 | Inhibition of recombinant N-terminal His6 tagged SUMO-fused Trypanosoma brucei b... | 29544150 |
| Trypanosoma brucei brucei | EC50 | = | 1400.0 | nM | 5.85 | Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma ... | 29544150 |
| Trypanosoma brucei brucei | EC50 | = | 1800.0 | nM | 5.75 | Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... | 29544150 |
| Trypanosoma brucei brucei | EC50 | = | 1820.0 | nM | 5.74 | Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma ... | 29544150 |
| Trypanosoma brucei | EC50 | = | 3600.0 | nM | 5.44 | Anti-parasitic activity against bloodstream trypomastigote stage of pentamidine/... | 29544150 |
| Trypanosoma brucei brucei | EC50 | = | 3800.0 | nM | 5.42 | Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... | 29544150 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29544150 | 10.1016/j.ejmech.2018.02.075 | Trypanosoma brucei brucei | 7 |
| 29544150 | 10.1016/j.ejmech.2018.02.075 | Unchecked | 3 |
| 29544150 | 10.1016/j.ejmech.2018.02.075 | Trypanosoma congolense | 1 |
| 29544150 | 10.1016/j.ejmech.2018.02.075 | HFF | 1 |
| 29544150 | 10.1016/j.ejmech.2018.02.075 | Trypanosoma brucei | 1 |
Data from ChEMBL 36 via Core Engine