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Compound Detail

CHEMBL3940020

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O=C(NCc1ccc(OC(F)(F)F)cc1)c1ncc([N+](=O)[O-])[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3940020
Phase Preclinical
Structure Type MOL
InChI Key UJSHLQLJZSPXRC-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

330.2
MW (Da)
2.15
ALogP
5
HBA
2
HBD
110.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H9F3N4O4
MW 330.22
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.02

Activity Summary

EC50 8 meas. best 6.7
IC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.7 5.97 200.0 6
Giardia intestinalis
CHEMBL612652
 IC50 6.7 6.7 200.0 1
Entamoeba histolytica
CHEMBL612853
 IC50 5.66 5.66 2200.0 1
Entamoeba histolytica
CHEMBL612853
 EC50 5.35 5.35 4466.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 200.0 nM 6.7 Antiparasitic activity against metronidazole sensitive Giardia lamblia WB tropho... 27236016
Giardia intestinalis IC50 = 200.0 nM 6.7 Antiparasitic activity against Giardia lamblia WB trophozoites after 24 to 48 hr... 30468386
NON-PROTEIN TARGET EC50 = 245.47 nM 6.61 Antiparasitic activity against metronidazole sensitive Giardia lamblia WB tropho... 27236016
NON-PROTEIN TARGET EC50 = 2200.0 nM 5.66 Antiparasitic activity against metronidazole sensitive Trichomonas vaginalis F16... 27236016
Entamoeba histolytica IC50 = 2200.0 nM 5.66 Antiparasitic activity against Entamoeba histolytica HM-1:IMSS trophozoites afte... 30468386
NON-PROTEIN TARGET EC50 = 2238.72 nM 5.65 Antiparasitic activity against metronidazole sensitive Trichomonas vaginalis F16... 27236016
NON-PROTEIN TARGET EC50 = 2500.0 nM 5.6 Antiparasitic activity against metronidazole resistant Giardia lamblia 713M3 tro... 27236016
NON-PROTEIN TARGET EC50 = 2511.89 nM 5.6 Antiparasitic activity against metronidazole resistant Giardia lamblia 713M3 tro... 27236016
Entamoeba histolytica EC50 = 4500.0 nM 5.35 Antiparasitic activity against metronidazole sensitive Entamoeba histolytica HM-... 27236016
Entamoeba histolytica EC50 = 4466.84 nM 5.35 Antiparasitic activity against metronidazole sensitive Entamoeba histolytica HM-... 27236016

Literature References

PubMed DOI Target Context # Activities
27236016 10.1016/j.ejmech.2016.04.064 NON-PROTEIN TARGET 10
30468386 10.1021/acs.jmedchem.8b01578 Mycobacterium tuberculosis 3
36111399 10.1021/acs.jmedchem.2c00972 Unchecked 3
27236016 10.1016/j.ejmech.2016.04.064 Entamoeba histolytica 2
27236016 10.1016/j.ejmech.2016.04.064 Unchecked 2
27236016 10.1016/j.ejmech.2016.04.064 Clostridioides difficile 1
30468386 10.1021/acs.jmedchem.8b01578 Giardia intestinalis 1
30468386 10.1021/acs.jmedchem.8b01578 Entamoeba histolytica 1
30468386 10.1021/acs.jmedchem.8b01578 Clostridioides difficile 1
- 10.6019/CHEMBL4513134 Escherichia coli 1
- 10.6019/CHEMBL4513134 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4513134 Pseudomonas aeruginosa 1
- 10.6019/CHEMBL4513134 Acinetobacter baumannii 1
- 10.6019/CHEMBL4513134 Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine