Compound Detail
CHEMBL4778209
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O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(C(F)(F)F)cc3Cl)cc1)C2
Basic Information
| ChEMBL ID | CHEMBL4778209 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYAFPHSEADQNSM-OAHLLOKOSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
453.8
MW (Da)
5.11
ALogP
6
HBA
0
HBD
79.4
PSA (Ų)
0.40
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 6.6 | 6.575 | 250.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
| L6 CHEMBL614793 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 250.0 | nM | 6.6 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen strain C2C4 amastig... | 33007723 |
| Trypanosoma cruzi | IC50 | = | 280.0 | nM | 6.55 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen strain C2C4 amastig... | 33007723 |
| Unchecked | IC50 | = | 7600.0 | nM | 5.12 | Inhibition of Trypanosoma cruzi Tulahuen C4 strain CYP51 expressed in Escherichi... | 33007723 |
| L6 | IC50 | = | 29000.0 | nM | 4.54 | 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 | 5 |
| 33007723 | 10.1016/j.ejmech.2020.112849 | Unchecked | 4 |
| 33007723 | 10.1016/j.ejmech.2020.112849 | ADMET | 2 |
| 33007723 | 10.1016/j.ejmech.2020.112849 | L6 | 1 |
| 33007723 | 10.1016/j.ejmech.2020.112849 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine