Compound Detail
CHEMBL4105398
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ncccc1-c1ccc(OC(F)(F)F)cc1)C2
Basic Information
| ChEMBL ID | CHEMBL4105398 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJJSGDCDWLLRQO-AWEZNQCLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
436.4
MW (Da)
3.73
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 3 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.2 | 5.2 | 6300.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 4800.0 | nM | 5.32 | Antileishmanial activity against Leishmania donovani amastigotes expressing Luc ... | 29461823 |
| Trypanosoma cruzi | IC50 | = | 6300.0 | nM | 5.2 | Antitrypanosomal activity against Trypanosoma cruzi infected in human MRC5 cells... | 29461823 |
| Leishmania infantum | IC50 | = | 9100.0 | nM | 5.04 | Antileishmanial activity against Leishmania infantum amastigotes infected in mou... | 29461823 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Leishmania donovani | 1 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Leishmania infantum | 1 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Trypanosoma cruzi | 1 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Trypanosoma brucei | 1 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine