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Compound Detail

CHEMBL4469243

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Cc1c(C)n2cc([N+](=O)[O-])nc2c(=O)n1Cc1cccc(OC(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4469243
Phase Preclinical
Structure Type MOL
InChI Key XWFFZZJODCGRQW-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

382.3
MW (Da)
2.97
ALogP
7
HBA
0
HBD
91.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
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 -1.54

Activity Summary

IC50 6 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.4 6.4 398.1 2
Giardia intestinalis
CHEMBL612652
 IC50 5.8 5.785 1584.9 2
Entamoeba histolytica
CHEMBL612853
 IC50 4.82 4.81 15000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 398.11 nM 6.4 Antiparasitic activity against bloodstream form of Trypanosoma brucei brucei str... 30468386
Trypanosoma brucei brucei IC50 = 400.0 nM 6.4 Antiparasitic activity against bloodstream form of Trypanosoma brucei brucei str... 30468386
Giardia intestinalis IC50 = 1584.89 nM 5.8 Antiparasitic activity against Giardia lamblia WB trophozoites after 24 to 48 hr... 30468386
Giardia intestinalis IC50 = 1700.0 nM 5.77 Antiparasitic activity against Giardia lamblia WB trophozoites after 24 to 48 hr... 30468386
Entamoeba histolytica IC50 = 15000.0 nM 4.82 Antiparasitic activity against Entamoeba histolytica HM-1:IMSS trophozoites afte... 30468386
Entamoeba histolytica IC50 = 15848.93 nM 4.8 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
30468386 10.1021/acs.jmedchem.8b01578 HEK293 1
30468386 10.1021/acs.jmedchem.8b01578 HepG2 1

Data from ChEMBL 36 via Core Engine