Compound Detail
CHEMBL567641
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Basic Information
| ChEMBL ID | CHEMBL567641 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSQJNPRERPSLPB-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
192.2
MW (Da)
0.47
ALogP
4
HBA
1
HBD
73.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thioredoxin glutathione reductase CHEMBL6110 | IC50 | 4.95 | 4.95 | 11200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thioredoxin glutathione reductase | IC50 | = | 11200.0 | nM | 4.95 | Inhibition of Schistosoma mansoni TGR | 19761212 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19761212 | 10.1021/jm901021k | Schistosoma mansoni | 7 |
| 22137931 | 10.1016/j.bmc.2011.11.012 | Rattus norvegicus | 7 |
| 22137931 | 10.1016/j.bmc.2011.11.012 | No relevant target | 7 |
| 19761212 | 10.1021/jm901021k | Unchecked | 2 |
| 19761212 | 10.1021/jm901021k | Thioredoxin glutathione reductase | 2 |
| 20889239 | 10.1016/j.ejmech.2010.09.034 | Triosephosphate isomerase, glycosomal | 2 |
| 21256748 | 10.1016/j.bmcl.2010.12.077 | No relevant target | 2 |
| 19761212 | 10.1021/jm901021k | Thioredoxin reductase 1, cytoplasmic | 1 |
| 19761212 | 10.1021/jm901021k | Glutathione reductase, mitochondrial | 1 |
| 19761212 | 10.1021/jm901021k | No relevant target | 1 |
| 20889239 | 10.1016/j.ejmech.2010.09.034 | Trypanosoma cruzi | 1 |
| 20889239 | 10.1016/j.ejmech.2010.09.034 | Unchecked | 1 |
| 21256748 | 10.1016/j.bmcl.2010.12.077 | Aldo-keto reductase family 1 member B1 | 1 |
| 21256748 | 10.1016/j.bmcl.2010.12.077 | HepG2 | 1 |
| 22014829 | 10.1016/j.bmcl.2011.09.103 | No relevant target | 1 |
| 27508879 | 10.1016/j.ejmech.2016.07.039 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine