Compound Detail
CHEMBL1094051
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Basic Information
| ChEMBL ID | CHEMBL1094051 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQOCJNOTNWYZQR-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
424.5
MW (Da)
3.89
ALogP
5
HBA
0
HBD
59.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.33 | 5.245 | 4620.0 | 2 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 4.79 | 4.695 | 16380.0 | 2 |
| Leishmania donovani CHEMBL367 | IC50 | 4.65 | 4.65 | 22200.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 4.65 | 4.65 | 22600.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 4.59 | 4.59 | 25400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 4620.0 | nM | 5.33 | AntiTrypanosoma cruzi activity IC50 (uM) | - |
| Trypanosoma cruzi | IC50 | = | 7000.0 | nM | 5.16 | Antiparasitic activity against Trypanosoma cruzi amastigotes | 20167486 |
| Trypanosoma brucei | IC50 | = | 16380.0 | nM | 4.79 | AntiTrypanosoma brucei activity T. b. rhodesiense IC50 (uM) | - |
| Trypanosoma brucei brucei | IC50 | = | 22600.0 | nM | 4.65 | Antiparasitic activity against Trypanosoma brucei brucei bloodstream form | 20167486 |
| Leishmania donovani | IC50 | = | 22200.0 | nM | 4.65 | AntiLeishmania activity L. donovani (macrophages) IC50 (uM) | - |
| Trypanosoma brucei | IC50 | = | 24920.0 | nM | 4.6 | AntiTrypanosoma brucei activity T. b. brucei IC50 (uM) | - |
| Leishmania infantum | IC50 | = | 25400.0 | nM | 4.59 | AntiLeishmania activity L. infantum (macrophages) IC50 (uM) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3832761 | Leishmania donovani | 2 |
| - | 10.6019/CHEMBL3832761 | Leishmania | 2 |
| - | 10.6019/CHEMBL3832761 | Trypanosoma brucei | 2 |
| - | 10.6019/CHEMBL3832761 | Trypanosoma cruzi | 1 |
| - | 10.6019/CHEMBL4513149 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4513149 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513149 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513149 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4513101 | Naegleria gruberi | 1 |
| - | 10.6019/CHEMBL3987221 | Porphobilinogen deaminase | 1 |
| - | 10.6019/CHEMBL3987221 | Ferrochelatase, mitochondrial | 1 |
| - | 10.6019/CHEMBL3832761 | Leishmania infantum | 1 |
| 20167486 | 10.1016/j.bmcl.2010.01.099 | Metacaspase-2 | 1 |
| - | 10.6019/CHEMBL3832761 | NON-PROTEIN TARGET | 1 |
| - | 10.6019/CHEMBL3832761 | MRC5 | 1 |
| - | 10.6019/CHEMBL3832761 | L6 | 1 |
| 20167486 | 10.1016/j.bmcl.2010.01.099 | MRC5 | 1 |
| 20167486 | 10.1016/j.bmcl.2010.01.099 | Plasmodium falciparum | 1 |
| 20167486 | 10.1016/j.bmcl.2010.01.099 | Leishmania infantum | 1 |
| 20167486 | 10.1016/j.bmcl.2010.01.099 | Trypanosoma cruzi | 1 |
Data from ChEMBL 36 via Core Engine