Compound Detail
CHEMBL4762238
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O=[N+]([O-])c1cn2c(n1)OC[C@H](OCC#Cc1ccc(-c3ccc(C(F)(F)F)cc3)cn1)C2
Basic Information
| ChEMBL ID | CHEMBL4762238 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXNSFBOGECTHRT-GOSISDBHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
444.4
MW (Da)
3.70
ALogP
7
HBA
0
HBD
92.3
PSA (Ų)
0.35
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 270.0 | nM | 6.57 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen strain C2C4 amastig... | 33007723 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33007723 | 10.1016/j.ejmech.2020.112849 | Trypanosoma cruzi | 3 |
| 33007723 | 10.1016/j.ejmech.2020.112849 | Unchecked | 3 |
| 33007723 | 10.1016/j.ejmech.2020.112849 | No relevant target | 2 |
| 33007723 | 10.1016/j.ejmech.2020.112849 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine