Compound Detail
CHEMBL233347
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Basic Information
| ChEMBL ID | CHEMBL233347 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZWOIIAHZHTTNX-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
270.3
MW (Da)
3.28
ALogP
4
HBA
1
HBD
72.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.77
EC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | EC50 | 6.0 | 6.0 | 1010.0 | 1 |
| Trypanothione reductase CHEMBL1837 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Calpain-2 catalytic subunit CHEMBL4143 | IC50 | 4.85 | 4.85 | 14127.0 | 1 |
| Mannose-6-phosphate isomerase CHEMBL2758 | IC50 | 4.4 | 4.4 | 39499.0 | 1 |
| Glutathione reductase, mitochondrial CHEMBL2755 | IC50 | 4.24 | 4.24 | 58000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | EC50 | = | 1010.0 | nM | 6.0 | Antiproliferative activity against Trypanosoma brucei | 17197182 |
| Trypanothione reductase | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of TR by DTNB-coupled assay | 17197182 |
| Calpain-2 catalytic subunit | IC50 | = | 14127.0 | nM | 4.85 | PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of a... | - |
| Mannose-6-phosphate isomerase | IC50 | = | 39499.0 | nM | 4.4 | PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom... | - |
| Glutathione reductase, mitochondrial | IC50 | = | 58000.0 | nM | 4.24 | Inhibition of human GR | 17197182 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17197182 | 10.1016/j.bmcl.2006.12.016 | Trypanothione reductase | 1 |
| 17197182 | 10.1016/j.bmcl.2006.12.016 | Glutathione reductase, mitochondrial | 1 |
| 17197182 | 10.1016/j.bmcl.2006.12.016 | Unchecked | 1 |
| 17197182 | 10.1016/j.bmcl.2006.12.016 | Trypanosoma brucei | 1 |
| 17545669 | 10.1074/jbc.m701857200 | Sortase A | 1 |
| 17545669 | 10.1074/jbc.m701857200 | Unchecked | 1 |
| 17545669 | 10.1074/jbc.m701857200 | Papain | 1 |
Data from ChEMBL 36 via Core Engine