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Compound Detail

CHEMBL4580019

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O=c1c2nc([N+](=O)[O-])cn2ccn1Cc1ccc(OC(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4580019
Phase Preclinical
Structure Type MOL
InChI Key YTJBEFHIUNRVAA-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
7
PK Parameters
20
Publications
0
Known Names

Molecular Properties

354.2
MW (Da)
2.35
ALogP
7
HBA
0
HBD
91.7
PSA (Ų)
0.53
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 C14H9F3N4O4
MW 354.24
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.55

Activity Summary

IC50 8 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 6.82 6.82 150.0 2
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.9 5.8667 1258.9 3
Giardia intestinalis
CHEMBL612652
 IC50 5.5 5.4733 3162.3 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 38900.0 ng.hr.mL-1 Mus musculus
CL 6.36 mL.min-1.kg-1 Mus musculus
Cmax 9315.72 nM Mus musculus
F 98.0 % Mus musculus
T1/2 4.8 hr Mus musculus
T1/2 3.8 hr Mus musculus
Tmax 5.3 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 150.0 nM 6.82 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigotes infecte... 36111399
Trypanosoma cruzi IC50 = 150.0 nM 6.82 Antitrypanosomal activity against Trypanosoma cruzi ATCC CCL92 assessed as reduc... 33151678
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
Trypanosoma brucei brucei IC50 = 1400.0 nM 5.85 Antiparasitic activity against Trypanosoma brucei brucei BS427 assessed as paras... 33151678
Giardia intestinalis IC50 = 3162.28 nM 5.5 Antiparasitic activity against Giardia lamblia WB trophozoites after 24 to 48 hr... 30468386
Giardia intestinalis IC50 = 3500.0 nM 5.46 Antiparasitic activity against Giardia lamblia WB trophozoites after 24 to 48 hr... 30468386
Giardia intestinalis IC50 = 3500.0 nM 5.46 Antiparasitic activity against Giardia lamblia P15 WB assessed a inhibition of p... 33151678

Literature References

PubMed DOI Target Context # Activities
36111399 10.1021/acs.jmedchem.2c00972 ADMET 17
30468386 10.1021/acs.jmedchem.8b01578 ADMET 10
36111399 10.1021/acs.jmedchem.2c00972 Mycobacterium tuberculosis 4
36111399 10.1021/acs.jmedchem.2c00972 Unchecked 3
36111399 10.1021/acs.jmedchem.2c00972 Trypanosoma cruzi 3
36111399 10.1021/acs.jmedchem.2c00972 No relevant target 3
30468386 10.1021/acs.jmedchem.8b01578 Giardia intestinalis 2
33151678 10.1021/acs.jmedchem.0c01372 No relevant target 2
33151678 10.1021/acs.jmedchem.0c01372 Mycobacterium tuberculosis 2
30468386 10.1021/acs.jmedchem.8b01578 Mycobacterium tuberculosis 2
30468386 10.1021/acs.jmedchem.8b01578 Trypanosoma brucei brucei 2
33151678 10.1021/acs.jmedchem.0c01372 Cryptococcus neoformans 1
30468386 10.1021/acs.jmedchem.8b01578 Candida albicans 1
30468386 10.1021/acs.jmedchem.8b01578 Cryptococcus neoformans 1
30468386 10.1021/acs.jmedchem.8b01578 HEK293 1
30468386 10.1021/acs.jmedchem.8b01578 Acinetobacter baumannii 1
30468386 10.1021/acs.jmedchem.8b01578 Klebsiella pneumoniae 1
30468386 10.1021/acs.jmedchem.8b01578 Escherichia coli 1
30468386 10.1021/acs.jmedchem.8b01578 Staphylococcus aureus 1
30468386 10.1021/acs.jmedchem.8b01578 Clostridioides difficile 1

Data from ChEMBL 36 via Core Engine