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

CHEMBL3786471

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(COc1ccc(-c3ccc(OC(F)(F)F)cc3)cc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3786471
Phase Preclinical
Structure Type MOL
InChI Key PRVWQOCOTCCZQI-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

421.3
MW (Da)
4.20
ALogP
7
HBA
0
HBD
88.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14F3N3O5
MW 421.33
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.74

Activity Summary

IC50 4 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 8.0 8.0 10.0 1
Leishmania infantum
CHEMBL612848
 IC50 6.08 6.08 830.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.85 5.85 1400.0 1
Trypanosoma brucei
CHEMBL612849
 IC50 5.51 5.51 3100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani IC50 = 10.0 nM 8.0 Antileishmanial activity against amastigote stage of Leishmania donovani infecte... 26901446
Leishmania infantum IC50 = 830.0 nM 6.08 Antileishmanial activity against amastigote stage of Leishmania infantum infecte... 26901446
Trypanosoma cruzi IC50 = 1400.0 nM 5.85 Antitrypanosomal activity against Trypanosoma cruzi infected in human MRC5 cells... 26901446
Trypanosoma brucei IC50 = 3100.0 nM 5.51 Antitrypanosomal activity against trypomastigote stage of Trypanosoma brucei inc... 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