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Compound Detail

CHEMBL5196011

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O=c1c2nc([N+](=O)[O-])cn2ccn1Cc1ccc(-c2cccc(OC(F)(F)F)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5196011
Phase Preclinical
Structure Type MOL
InChI Key RPXOFIDRDUYBIR-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

430.3
MW (Da)
4.02
ALogP
7
HBA
0
HBD
91.7
PSA (Ų)
0.35
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H13F3N4O4
MW 430.34
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.37

Activity Summary

IC50 3 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 7.19 7.19 65.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.96 6.96 110.0 1
Giardia intestinalis
CHEMBL612652
 IC50 4.43 4.43 37000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 65.0 nM 7.19 Antitrypanosomal activity against Trypanosoma cruzi ATCC CCL92 assessed as reduc... 33151678
Trypanosoma brucei brucei IC50 = 110.0 nM 6.96 Antiparasitic activity against Trypanosoma brucei brucei BS427 assessed as paras... 33151678
Giardia intestinalis IC50 = 37000.0 nM 4.43 Antiparasitic activity against Giardia lamblia P15 WB assessed a inhibition of p... 33151678

Literature References

PubMed DOI Target Context # Activities
33151678 10.1021/acs.jmedchem.0c01372 No relevant target 4
36111399 10.1021/acs.jmedchem.2c00972 Unchecked 3
36111399 10.1021/acs.jmedchem.2c00972 Mycobacterium tuberculosis 2
33151678 10.1021/acs.jmedchem.0c01372 Mycobacterium tuberculosis 1
33151678 10.1021/acs.jmedchem.0c01372 Trypanosoma brucei brucei 1
33151678 10.1021/acs.jmedchem.0c01372 Trypanosoma cruzi 1
33151678 10.1021/acs.jmedchem.0c01372 HEK293 1
33151678 10.1021/acs.jmedchem.0c01372 Giardia intestinalis 1
33151678 10.1021/acs.jmedchem.0c01372 Entamoeba histolytica 1
33151678 10.1021/acs.jmedchem.0c01372 Staphylococcus aureus 1
33151678 10.1021/acs.jmedchem.0c01372 Escherichia coli 1
33151678 10.1021/acs.jmedchem.0c01372 Klebsiella pneumoniae 1
33151678 10.1021/acs.jmedchem.0c01372 Acinetobacter baumannii 1
33151678 10.1021/acs.jmedchem.0c01372 Pseudomonas aeruginosa 1
33151678 10.1021/acs.jmedchem.0c01372 Candida albicans 1
33151678 10.1021/acs.jmedchem.0c01372 Cryptococcus neoformans 1

Data from ChEMBL 36 via Core Engine