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Compound Detail

CHEMBL4516883

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Cc1nc(OCc2cccc(OC(F)(F)F)c2)c2nc([N+](=O)[O-])cn2c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4516883
Phase Preclinical
Structure Type MOL
InChI Key NQLBYQGEPWGTEO-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

382.3
MW (Da)
3.73
ALogP
7
HBA
0
HBD
91.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13F3N4O4
MW 382.30
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.42

Activity Summary

IC50 6 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.9 5.875 1258.9 2
Giardia intestinalis
CHEMBL612652
 IC50 5.41 5.405 3900.0 2
Entamoeba histolytica
CHEMBL612853
 IC50 4.6 4.585 25118.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 1258.93 nM 5.9 Antiparasitic activity against bloodstream form of Trypanosoma brucei brucei str... 30468386
Trypanosoma brucei brucei IC50 = 1400.0 nM 5.85 Antiparasitic activity against bloodstream form of Trypanosoma brucei brucei str... 30468386
Giardia intestinalis IC50 = 3900.0 nM 5.41 Antiparasitic activity against Giardia lamblia WB trophozoites after 24 to 48 hr... 30468386
Giardia intestinalis IC50 = 3981.07 nM 5.4 Antiparasitic activity against Giardia lamblia WB trophozoites after 24 to 48 hr... 30468386
Entamoeba histolytica IC50 = 25118.86 nM 4.6 Antiparasitic activity against Entamoeba histolytica HM-1:IMSS trophozoites afte... 30468386
Entamoeba histolytica IC50 = 27000.0 nM 4.57 Antiparasitic activity against Entamoeba histolytica HM-1:IMSS trophozoites afte... 30468386

Literature References

PubMed DOI Target Context # Activities
30468386 10.1021/acs.jmedchem.8b01578 Giardia intestinalis 2
30468386 10.1021/acs.jmedchem.8b01578 Entamoeba histolytica 2
30468386 10.1021/acs.jmedchem.8b01578 Mycobacterium tuberculosis 2
30468386 10.1021/acs.jmedchem.8b01578 Trypanosoma brucei brucei 2

Data from ChEMBL 36 via Core Engine