Compound Detail
CHEMBL4239171
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Basic Information
| ChEMBL ID | CHEMBL4239171 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEHXKHFWIJHLDB-UHFFFAOYSA-N |
3
Targets
7
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
422.6
MW (Da)
5.89
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.16
QED
1
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 5.9
IC50 1 meas. best 7.84
Ki 1 meas. best 7.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.84 | 7.84 | 14.4 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.15 | 7.15 | 71.4 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 5.9 | 5.3525 | 1270.0 | 4 |
| Trypanosoma brucei CHEMBL612849 | EC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 14.4 | nM | 7.84 | Inhibition of recombinant N-terminal His6 tagged SUMO-fused Trypanosoma brucei b... | 29544150 |
| Unchecked | Ki | = | 71.4 | nM | 7.15 | Noncompetitive inhibition of recombinant N-terminal His6 tagged SUMO-fused Trypa... | 29544150 |
| Trypanosoma brucei brucei | EC50 | = | 1270.0 | nM | 5.9 | Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma ... | 29544150 |
| Trypanosoma brucei brucei | EC50 | = | 5000.0 | nM | 5.3 | Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma ... | 29544150 |
| Trypanosoma brucei brucei | EC50 | = | 5100.0 | nM | 5.29 | Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... | 29544150 |
| Trypanosoma brucei brucei | EC50 | = | 11900.0 | nM | 4.92 | Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... | 29544150 |
| Trypanosoma brucei | EC50 | = | 13000.0 | nM | 4.89 | Anti-parasitic activity against bloodstream trypomastigote stage of pentamidine/... | 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 brucei | 1 |
| 29544150 | 10.1016/j.ejmech.2018.02.075 | Trypanosoma congolense | 1 |
Data from ChEMBL 36 via Core Engine