Compound Detail
CHEMBL3787357
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CC1(COc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)Cn2cc([N+](=O)[O-])nc2O1
Basic Information
| ChEMBL ID | CHEMBL3787357 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FRXJIYQUHHMQRA-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
436.4
MW (Da)
3.98
ALogP
8
HBA
0
HBD
101.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 30.0 | nM | 7.52 | Antileishmanial activity against amastigote stage of Leishmania donovani infecte... | 26901446 |
| Trypanosoma cruzi | IC50 | = | 1600.0 | nM | 5.8 | Antitrypanosomal activity against Trypanosoma cruzi infected in human MRC5 cells... | 26901446 |
| Trypanosoma brucei | IC50 | = | 3900.0 | nM | 5.41 | Antitrypanosomal activity against trypomastigote stage of Trypanosoma brucei inc... | 26901446 |
| Leishmania infantum | IC50 | = | 11000.0 | nM | 4.96 | Antileishmanial activity against amastigote stage of Leishmania infantum infecte... | 26901446 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26901446 | 10.1021/acs.jmedchem.5b01699 | Mycobacterium tuberculosis | 2 |
| 26901446 | 10.1021/acs.jmedchem.5b01699 | Leishmania donovani | 1 |
| 26901446 | 10.1021/acs.jmedchem.5b01699 | Leishmania infantum | 1 |
| 26901446 | 10.1021/acs.jmedchem.5b01699 | Trypanosoma cruzi | 1 |
| 26901446 | 10.1021/acs.jmedchem.5b01699 | Trypanosoma brucei | 1 |
| 26901446 | 10.1021/acs.jmedchem.5b01699 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine