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Compound Detail

CHEMBL3983955

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

Basic Information

ChEMBL ID CHEMBL3983955
Phase Preclinical
Structure Type MOL
InChI Key IVIJYQMVOHRBCJ-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

264.2
MW (Da)
1.39
ALogP
4
HBA
2
HBD
100.9
PSA (Ų)
0.64
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 C11H9FN4O3
MW 264.22
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.19

Activity Summary

EC50 8 meas. best 6.3
IC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Giardia intestinalis
CHEMBL612652
 IC50 6.7 6.7 200.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.3 5.85 500.0 6
Entamoeba histolytica
CHEMBL612853
 IC50 5.66 5.66 2200.0 1
Entamoeba histolytica
CHEMBL612853
 EC50 5.44 5.44 3600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 = 500.0 nM 6.3 Antiparasitic activity against metronidazole sensitive Giardia lamblia WB tropho... 27236016
NON-PROTEIN TARGET EC50 = 524.81 nM 6.28 Antiparasitic activity against metronidazole sensitive Giardia lamblia WB tropho... 27236016
Entamoeba histolytica IC50 = 2200.0 nM 5.66 Antiparasitic activity against Entamoeba histolytica HM-1:IMSS trophozoites afte... 30468386
NON-PROTEIN TARGET EC50 = 2300.0 nM 5.64 Antiparasitic activity against metronidazole sensitive Trichomonas vaginalis F16... 27236016
NON-PROTEIN TARGET EC50 = 2344.23 nM 5.63 Antiparasitic activity against metronidazole resistant Giardia lamblia 713M3 tro... 27236016
NON-PROTEIN TARGET EC50 = 2344.23 nM 5.63 Antiparasitic activity against metronidazole sensitive Trichomonas vaginalis F16... 27236016
NON-PROTEIN TARGET EC50 = 2400.0 nM 5.62 Antiparasitic activity against metronidazole resistant Giardia lamblia 713M3 tro... 27236016
Entamoeba histolytica EC50 = 3600.0 nM 5.44 Antiparasitic activity against metronidazole sensitive Entamoeba histolytica HM-... 27236016
Entamoeba histolytica EC50 = 3630.78 nM 5.44 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
27236016 10.1016/j.ejmech.2016.04.064 Entamoeba histolytica 2
27236016 10.1016/j.ejmech.2016.04.064 Unchecked 2
30468386 10.1021/acs.jmedchem.8b01578 Mycobacterium tuberculosis 2
27236016 10.1016/j.ejmech.2016.04.064 Clostridioides difficile 1
27236016 10.1016/j.ejmech.2016.04.064 Molecular identity unknown 1
27236016 10.1016/j.ejmech.2016.04.064 ADMET 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

Data from ChEMBL 36 via Core Engine