Compound Detail
CHEMBL4244022
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Basic Information
| ChEMBL ID | CHEMBL4244022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKEZYMNPNMVCSZ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4302704 |
| Active Moiety | CHEMBL4302704 |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
7.37
ALogP
3
HBA
1
HBD
50.4
PSA (Ų)
0.14
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 7.52
IC50 1 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 7.52 | 7.4075 | 30.0 | 4 |
| Trypanosoma brucei CHEMBL612849 | EC50 | 7.05 | 7.05 | 89.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.98 | 6.98 | 104.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | EC50 | = | 30.0 | nM | 7.52 | Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma ... | 29544150 |
| Trypanosoma brucei brucei | EC50 | = | 32.0 | nM | 7.5 | Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... | 29544150 |
| Trypanosoma brucei brucei | EC50 | = | 35.0 | nM | 7.46 | Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma ... | 29544150 |
| Trypanosoma brucei brucei | EC50 | = | 71.0 | nM | 7.15 | Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... | 29544150 |
| Trypanosoma brucei | EC50 | = | 89.0 | nM | 7.05 | Anti-parasitic activity against bloodstream trypomastigote stage of pentamidine/... | 29544150 |
| Unchecked | IC50 | = | 104.0 | nM | 6.98 | 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 | Unchecked | 18 |
| 29544150 | 10.1016/j.ejmech.2018.02.075 | Trypanosoma brucei brucei | 7 |
| 29544150 | 10.1016/j.ejmech.2018.02.075 | Trypanosoma brucei rhodesiense | 3 |
| 29544150 | 10.1016/j.ejmech.2018.02.075 | ADMET | 2 |
| 29544150 | 10.1016/j.ejmech.2018.02.075 | Trypanosoma brucei | 1 |
| 29544150 | 10.1016/j.ejmech.2018.02.075 | HFF | 1 |
| 29544150 | 10.1016/j.ejmech.2018.02.075 | Trypanosoma congolense | 1 |
Data from ChEMBL 36 via Core Engine