Compound Detail
CHEMBL4763590
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O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(C(F)(F)F)cc3Cl)cn1)C2
Basic Information
| ChEMBL ID | CHEMBL4763590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJLXNSHGOJSYFN-AWEZNQCLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
454.8
MW (Da)
4.50
ALogP
7
HBA
0
HBD
92.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| L6 CHEMBL614793 | IC50 | 4.24 | 4.24 | 57000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 4800.0 | nM | 5.32 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen strain C2C4 amastig... | 33007723 |
| L6 | IC50 | = | 57000.0 | nM | 4.24 | Cytotoxicity against rat L6 cells assessed as reduction in cell viability incuba... | 33007723 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33007723 | 10.1016/j.ejmech.2020.112849 | Trypanosoma cruzi | 2 |
| 33007723 | 10.1016/j.ejmech.2020.112849 | L6 | 1 |
| 33007723 | 10.1016/j.ejmech.2020.112849 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine