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Compound Detail

CHEMBL4473101

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O=c1c2nc([N+](=O)[O-])cn2ccn1Cc1cccc(OC(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4473101
Phase Preclinical
Structure Type MOL
InChI Key QQPOTHPDJBKMBI-UHFFFAOYSA-N
2
Targets
4
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 -1.68

Activity Summary

IC50 4 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Giardia intestinalis
CHEMBL612652
 IC50 5.8 5.78 1584.9 3
Trypanosoma cruzi
CHEMBL368
 IC50 5.54 5.54 2900.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 15600.0 ng.hr.mL-1 Mus musculus
CL 10.1 mL.min-1.kg-1 Mus musculus
Cmax 8186.54 nM Mus musculus
F 73.0 % Mus musculus
t1/2 - - Mus musculus
T1/2 1.1 hr Mus musculus
Tmax 3.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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
Giardia intestinalis IC50 = 1700.0 nM 5.77 Antiparasitic activity against Giardia lamblia P15 WB assessed a inhibition of p... 33151678
Trypanosoma cruzi IC50 = 2900.0 nM 5.54 Antitrypanosomal activity against Trypanosoma cruzi ATCC CCL92 assessed as reduc... 33151678

Literature References

PubMed DOI Target Context # Activities
36111399 10.1021/acs.jmedchem.2c00972 ADMET 14
30468386 10.1021/acs.jmedchem.8b01578 ADMET 10
36111399 10.1021/acs.jmedchem.2c00972 Unchecked 3
36111399 10.1021/acs.jmedchem.2c00972 Mycobacterium tuberculosis 3
30468386 10.1021/acs.jmedchem.8b01578 Mycobacterium tuberculosis 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 Giardia intestinalis 2
30468386 10.1021/acs.jmedchem.8b01578 Cryptococcus neoformans 1
33151678 10.1021/acs.jmedchem.0c01372 Cryptococcus neoformans 1
30468386 10.1021/acs.jmedchem.8b01578 Trypanosoma brucei brucei 1
30468386 10.1021/acs.jmedchem.8b01578 HepG2 1
30468386 10.1021/acs.jmedchem.8b01578 HEK293 1
30468386 10.1021/acs.jmedchem.8b01578 Candida albicans 1
30468386 10.1021/acs.jmedchem.8b01578 Pseudomonas aeruginosa 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