Compound Detail
CHEMBL1836571
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Basic Information
| ChEMBL ID | CHEMBL1836571 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPBRHITZBQNEJB-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
333.5
MW (Da)
4.63
ALogP
3
HBA
0
HBD
18.8
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.92
IC50 1 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanothione reductase CHEMBL1837 | IC50 | 6.11 | 6.11 | 780.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 4.92 | 4.92 | 12000.0 | 1 |
| MRC5 CHEMBL614181 | EC50 | 4.64 | 4.64 | 23000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanothione reductase | IC50 | = | 780.0 | nM | 6.11 | Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei... | 21851087 |
| Trypanosoma brucei brucei | EC50 | = | 12000.0 | nM | 4.92 | Antitrypanosomal activity against blood stream form Trypanosoma brucei brucei by... | 21851087 |
| MRC5 | EC50 | = | 23000.0 | nM | 4.64 | Cytotoxicity against human MRC5 cells by resazurin fluorescence-based viability ... | 21851087 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21851087 | 10.1021/jm200312v | Trypanothione reductase | 1 |
| 21851087 | 10.1021/jm200312v | Trypanosoma brucei brucei | 1 |
| 21851087 | 10.1021/jm200312v | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine