Compound Detail
CHEMBL3221052
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Basic Information
| ChEMBL ID | CHEMBL3221052 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSPAYSATMKNVDU-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
487.7
MW (Da)
7.80
ALogP
3
HBA
2
HBD
43.7
PSA (Ų)
0.26
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 4.43
IC50 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| Trypanothione reductase CHEMBL5131 | Ki | 4.43 | 4.43 | 37000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 8000.0 | nM | 5.1 | Antiparasitic activity against Trypanosoma cruzi strain CL Brener epimastigotes ... | - |
| Trypanothione reductase | Ki | = | 37000.0 | nM | 4.43 | Time-dependent inhibition of Trypanosoma cruzi trypanothione reductase assessed ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C1MD00237F | Trypanosoma cruzi | 9 |
| - | 10.1039/C1MD00237F | Trypanothione reductase | 3 |
| - | 10.1039/C1MD00237F | HeLa | 1 |
Data from ChEMBL 36 via Core Engine