Compound Detail
CHEMBL1836562
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Basic Information
| ChEMBL ID | CHEMBL1836562 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYIOPAPWQWWKQU-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names
Molecular Properties
384.9
MW (Da)
3.47
ALogP
4
HBA
1
HBD
47.9
PSA (Ų)
0.83
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.09
EC50 2 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanothione reductase CHEMBL1837 | IC50 | 6.09 | 6.09 | 810.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 5.51 | 5.465 | 3110.0 | 2 |
| Leishmania infantum CHEMBL612848 | IC50 | 5.0 | 5.0 | 10120.0 | 1 |
| MRC5 CHEMBL614181 | EC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 4.89 | 4.89 | 13000.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.77 | 4.77 | 17120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanothione reductase | IC50 | = | 810.0 | nM | 6.09 | Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei... | 21851087 |
| Trypanosoma brucei | IC50 | = | 3110.0 | nM | 5.51 | AntiTrypanosoma brucei activity T. b. rhodesiense IC50 (uM) | - |
| Trypanosoma brucei | IC50 | = | 3780.0 | nM | 5.42 | AntiTrypanosoma brucei activity T. b. brucei IC50 (uM) | - |
| Leishmania infantum | IC50 | = | 10120.0 | nM | 5.0 | AntiLeishmania activity L. infantum (macrophages) IC50 (uM) | - |
| MRC5 | EC50 | = | 12000.0 | nM | 4.92 | Cytotoxicity against human MRC5 cells by resazurin fluorescence-based viability ... | 21851087 |
| Trypanosoma brucei brucei | EC50 | = | 13000.0 | nM | 4.89 | Antitrypanosomal activity against blood stream form Trypanosoma brucei brucei by... | 21851087 |
| Trypanosoma cruzi | IC50 | = | 17120.0 | nM | 4.77 | AntiTrypanosoma cruzi activity IC50 (uM) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3832761 | Trypanosoma brucei | 2 |
| - | 10.6019/CHEMBL3987221 | Ferrochelatase, mitochondrial | 1 |
| - | 10.6019/CHEMBL4513149 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4513149 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513149 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4513149 | Klebsiella pneumoniae | 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 |
| 21851087 | 10.1021/jm200312v | Trypanothione reductase | 1 |
| - | 10.6019/CHEMBL3832761 | HepG2 | 1 |
| - | 10.6019/CHEMBL3832761 | Leishmania infantum | 1 |
| - | 10.6019/CHEMBL3832761 | Trypanosoma cruzi | 1 |
| - | 10.6019/CHEMBL3832761 | NON-PROTEIN TARGET | 1 |
| - | 10.6019/CHEMBL3832761 | MRC5 | 1 |
| 21851087 | 10.1021/jm200312v | MRC5 | 1 |
| 21851087 | 10.1021/jm200312v | Trypanosoma brucei brucei | 1 |
Data from ChEMBL 36 via Core Engine