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Compound Detail

CHEMBL4172085

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O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4172085
Phase Preclinical
Structure Type MOL
InChI Key AKBPCJXSFLISFL-IZZDOVSWSA-N
8
Targets
12
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

265.2
MW (Da)
2.01
ALogP
6
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 C10H7N3O4S
MW 265.25
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -2.79

Activity Summary

EC50 6 meas. best 6.38
IC50 6 meas. best 5.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Escherichia coli
CHEMBL354
 EC50 6.38 6.38 420.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.97 5.22 1060.0 5
Staphylococcus aureus
CHEMBL352
 EC50 5.15 5.15 7100.0 1
GroEL/GroES
CHEMBL4106139
 IC50 5.11 5.11 7700.0 1
Klebsiella pneumoniae
CHEMBL350
 EC50 4.8 4.8 16000.0 1
Enterococcus faecium
CHEMBL357
 EC50 4.62 4.62 24000.0 1
Enterobacter cloacae
CHEMBL349
 EC50 4.4 4.4 40000.0 1
Acinetobacter baumannii
CHEMBL614425
 EC50 4.09 4.09 82000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Escherichia coli EC50 = 420.0 nM 6.38 Antibacterial activity against Escherichia coli assessed as reduction in bacteri... 33007545
Trypanosoma cruzi IC50 = 1060.0 nM 5.97 Antitrypanosomal activity against Trypanosoma cruzi Y Tc2 amastigotes infected i... 29247858
Trypanosoma cruzi IC50 = 5510.0 nM 5.26 Antitrypanosomal activity Trypanosoma cruzi Y Tc2 epimastigotes measured after 7... 29247858
Trypanosoma cruzi IC50 = 6870.0 nM 5.16 Antitrypanosomal activity Trypanosoma cruzi Bug 2149 cl10 Tc5 epimastigotes meas... 29247858
Staphylococcus aureus EC50 = 7100.0 nM 5.15 Antibacterial activity against Staphylococcus aureus ATCC 25923 assessed as redu... 33007545
GroEL/GroES IC50 = 7700.0 nM 5.11 Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured mala... 33007545
Trypanosoma cruzi IC50 = 12820.0 nM 4.89 Antitrypanosomal activity against Trypanosoma cruzi Silvio X10 cl1 Tc1 epimastig... 29247858
Trypanosoma cruzi IC50 = 15120.0 nM 4.82 Antitrypanosomal activity against Trypanosoma cruzi Colombiana Tc1 epimastigotes... 29247858
Klebsiella pneumoniae EC50 = 16000.0 nM 4.8 Antibacterial activity against Klebsiella pneumoniae ATCC 13883 assessed as redu... 33007545
Enterococcus faecium EC50 = 24000.0 nM 4.62 Antibacterial activity against Enterococcus faecium ATCC 19434 assessed as reduc... 33007545
Enterobacter cloacae EC50 = 40000.0 nM 4.4 Antibacterial activity against Enterobacter cloacae ATCC 13047 assessed as reduc... 33007545
Acinetobacter baumannii EC50 = 82000.0 nM 4.09 Antibacterial activity against Acinetobacter baumannii ATCC 19606 assessed as re... 33007545

Literature References

PubMed DOI Target Context # Activities
29247858 10.1016/j.ejmech.2017.12.011 Trypanosoma cruzi 11
33007545 10.1016/j.bmc.2020.115710 GroEL/GroES 4
33007545 10.1016/j.bmc.2020.115710 Unchecked 3
29247858 10.1016/j.ejmech.2017.12.011 U2OS 1
29247858 10.1016/j.ejmech.2017.12.011 Unchecked 1
33007545 10.1016/j.bmc.2020.115710 Enterococcus faecium 1
33007545 10.1016/j.bmc.2020.115710 Staphylococcus aureus 1
33007545 10.1016/j.bmc.2020.115710 Klebsiella pneumoniae 1
33007545 10.1016/j.bmc.2020.115710 Acinetobacter baumannii 1
33007545 10.1016/j.bmc.2020.115710 Pseudomonas aeruginosa 1
33007545 10.1016/j.bmc.2020.115710 Enterobacter cloacae 1
33007545 10.1016/j.bmc.2020.115710 Escherichia coli 1
33007545 10.1016/j.bmc.2020.115710 FHC 1

Data from ChEMBL 36 via Core Engine