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Compound Detail

CHEMBL472882

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O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL472882
Phase Preclinical
Structure Type MOL
InChI Key VFOAAIIORKZVIH-MDWZMJQESA-N
7
Targets
12
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

259.2
MW (Da)
1.95
ALogP
5
HBA
1
HBD
97.7
PSA (Ų)
0.52
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 C12H9N3O4
MW 259.22
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -2.04

Activity Summary

IC50 8 meas. best 5.35
EC50 4 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Escherichia coli
CHEMBL354
 EC50 5.68 5.68 2100.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.35 4.912 4440.0 5
Staphylococcus aureus
CHEMBL352
 EC50 5.0 5.0 10000.0 1
Leishmania donovani
CHEMBL367
 IC50 4.95 4.95 11190.0 1
GroEL/GroES
CHEMBL4106139
 IC50 4.92 4.92 12000.0 1
Enterococcus faecium
CHEMBL357
 EC50 4.51 4.51 31000.0 1
Klebsiella pneumoniae
CHEMBL350
 EC50 4.44 4.44 36000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Escherichia coli EC50 = 2100.0 nM 5.68 Antibacterial activity against Escherichia coli assessed as reduction in bacteri... 33007545
Trypanosoma cruzi IC50 = 4440.0 nM 5.35 Antitrypanosomal activity against epimastigotes of Trypanosoma cruzi Y assessed ... 23816040
Staphylococcus aureus EC50 = 10000.0 nM 5.0 Antibacterial activity against Staphylococcus aureus ATCC 25923 assessed as redu... 33007545
Leishmania donovani IC50 = 11190.0 nM 4.95 Antileishmanial activity against Leishmania donovani promastigotes after 48 hrs ... 18571927
Trypanosoma cruzi IC50 = 11300.0 nM 4.95 Antitrypanosomal activity against Trypanosoma cruzi Colombiana Tc1 epimastigotes... 29247858
GroEL/GroES IC50 = 12000.0 nM 4.92 Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured mala... 33007545
Trypanosoma cruzi IC50 = 12640.0 nM 4.9 Anti-trypanosomal activity against Trypanosoma cruzi Y epimastigote forms assess... 25899337
Trypanosoma cruzi IC50 = 14250.0 nM 4.85 Anti-trypanosomal activity against Trypanosoma cruzi Bug 2149 cl10 epimastigote ... 25899337
Enterococcus faecium EC50 = 31000.0 nM 4.51 Antibacterial activity against Enterococcus faecium ATCC 19434 assessed as reduc... 33007545
Trypanosoma cruzi IC50 = 31100.0 nM 4.51 Anti-trypanosomal activity against Trypanosoma cruzi Silvio X10 cl1 epimastigote... 25899337
Klebsiella pneumoniae EC50 = 36000.0 nM 4.44 Antibacterial activity against Klebsiella pneumoniae ATCC 13883 assessed as redu... 33007545

Literature References

PubMed DOI Target Context # Activities
22169259 10.1016/j.bmcl.2011.11.059 Staphylococcus aureus 15
25899337 10.1016/j.ejmech.2015.03.066 Trypanosoma cruzi 8
33007545 10.1016/j.bmc.2020.115710 GroEL/GroES 4
19303308 10.1016/j.bmc.2009.02.056 Trypanosoma cruzi 3
22169259 10.1016/j.bmcl.2011.11.059 Vero 3
24751553 10.1016/j.bmc.2014.03.044 Staphylococcus aureus 3
33007545 10.1016/j.bmc.2020.115710 Unchecked 3
29247858 10.1016/j.ejmech.2017.12.011 Trypanosoma cruzi 3
25899337 10.1016/j.ejmech.2015.03.066 Unchecked 3
18571927 10.1016/j.bmc.2008.05.076 Leishmania donovani 2
36401884 10.1016/j.ejmech.2022.114918 NIH3T3 2
24751553 10.1016/j.bmc.2014.03.044 Candida albicans 2
24751553 10.1016/j.bmc.2014.03.044 Escherichia coli 2
24751553 10.1016/j.bmc.2014.03.044 Enterococcus faecalis 2
23816040 10.1016/j.bmc.2013.06.017 Trypanosoma cruzi 2
24751553 10.1016/j.bmc.2014.03.044 Serratia marcescens 1
24751553 10.1016/j.bmc.2014.03.044 Enterobacter cloacae 1
25899337 10.1016/j.ejmech.2015.03.066 ADMET 1
24751553 10.1016/j.bmc.2014.03.044 Klebsiella pneumoniae 1
33007545 10.1016/j.bmc.2020.115710 Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine