Compound Detail
CHEMBL412134
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C(/C=C/c1sc(Nc2ccccc2)n[n+]1-c1ccccc1)=C\c1ccc2c(c1)OCO2.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL412134 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEUAVBFDOFSYBO-FXNOXHGHSA-M |
| Parent Compound | CHEMBL1185409 |
| Active Moiety | CHEMBL1185409 |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
5.62
ALogP
5
HBA
1
HBD
47.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.87 | 5.3333 | 1350.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 1350.0 | nM | 5.87 | Antiparasitic activity against Trypanosoma cruzi Y amastigotes | 18226906 |
| Trypanosoma cruzi | IC50 | = | 6700.0 | nM | 5.17 | Antiparasitic activity against Trypanosoma cruzi Y trypomastigotes | 18226906 |
| Trypanosoma cruzi | IC50 | = | 10830.0 | nM | 4.96 | Antiparasitic activity against Trypanosoma cruzi Y epimastigote | 18226906 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18226906 | 10.1016/j.bmc.2007.12.049 | Trypanosoma cruzi | 3 |
| 18226906 | 10.1016/j.bmc.2007.12.049 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine