Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1836005

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)OCC(Oc1ccc(OC(F)(F)F)cc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1836005
Phase Preclinical
Structure Type MOL
InChI Key IXUWKDINJWESQG-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

345.2
MW (Da)
2.53
ALogP
7
HBA
0
HBD
88.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10F3N3O5
MW 345.23
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.58

Activity Summary

IC50 3 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 6.41 6.41 390.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 6.41 6.41 390.0 1
Leishmania infantum
CHEMBL612848
 IC50 6.02 6.02 950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani IC50 = 390.0 nM 6.41 Antileishmanial activity against Leishmania donovani amastigotes expressing Luc ... 29461823
Trypanosoma cruzi IC50 = 390.0 nM 6.41 Antitrypanosomal activity against Trypanosoma cruzi infected in human MRC5 cells... 29461823
Leishmania infantum IC50 = 950.0 nM 6.02 Antileishmanial activity against Leishmania infantum amastigotes infected in mou... 29461823

Literature References

PubMed DOI Target Context # Activities
21846109 10.1021/jm200377r Mycobacterium tuberculosis 2
29461823 10.1021/acs.jmedchem.7b01581 Mycobacterium tuberculosis 2
21846109 10.1021/jm200377r No relevant target 1
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 MRC5 1

Data from ChEMBL 36 via Core Engine