Compound Detail
CHEMBL4241528
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Basic Information
| ChEMBL ID | CHEMBL4241528 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKUOXFQNEMDPAT-UHFFFAOYSA-N |
3
Targets
7
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
4.64
ALogP
8
HBA
4
HBD
133.5
PSA (Ų)
0.26
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 5.15
IC50 1 meas. best 8.16
Ki 1 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.16 | 8.16 | 6.9 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.47 | 7.47 | 34.1 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 5.15 | 4.745 | 7100.0 | 4 |
| Trypanosoma brucei CHEMBL612849 | EC50 | 4.38 | 4.38 | 41600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 6.9 | nM | 8.16 | Inhibition of recombinant N-terminal His6 tagged SUMO-fused Trypanosoma brucei b... | 29544150 |
| Unchecked | Ki | = | 34.1 | nM | 7.47 | Noncompetitive inhibition of recombinant N-terminal His6 tagged SUMO-fused Trypa... | 29544150 |
| Trypanosoma brucei brucei | EC50 | = | 7100.0 | nM | 5.15 | Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma ... | 29544150 |
| Trypanosoma brucei brucei | EC50 | = | 12200.0 | nM | 4.91 | Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... | 29544150 |
| Trypanosoma brucei brucei | EC50 | = | 24600.0 | nM | 4.61 | Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma ... | 29544150 |
| Trypanosoma brucei | EC50 | = | 41600.0 | nM | 4.38 | Anti-parasitic activity against bloodstream trypomastigote stage of pentamidine/... | 29544150 |
| Trypanosoma brucei brucei | EC50 | = | 49000.0 | nM | 4.31 | 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 | 5 |
| 29544150 | 10.1016/j.ejmech.2018.02.075 | Trypanosoma congolense | 1 |
| 29544150 | 10.1016/j.ejmech.2018.02.075 | Trypanosoma brucei | 1 |
Data from ChEMBL 36 via Core Engine