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Compound Detail

CHEMBL4798191

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O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(Cl)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4798191
Phase Preclinical
Structure Type MOL
InChI Key VTQVJOQTJIYQIX-LFYBBSHMSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

299.7
MW (Da)
2.67
ALogP
6
HBA
1
HBD
97.7
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 C10H6ClN3O4S
MW 299.69
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -2.66

Activity Summary

EC50 7 meas. best 6.35
IC50 2 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Escherichia coli
CHEMBL354
 EC50 6.35 5.525 450.0 2
Staphylococcus aureus
CHEMBL352
 EC50 5.52 5.52 3000.0 1
GroEL/GroES
CHEMBL4106139
 IC50 5.5 4.78 3200.0 2
Enterococcus faecium
CHEMBL357
 EC50 4.92 4.92 12000.0 1
Klebsiella pneumoniae
CHEMBL350
 EC50 4.72 4.72 19000.0 1
Enterobacter cloacae
CHEMBL349
 EC50 4.31 4.31 49000.0 1
Acinetobacter baumannii
CHEMBL614425
 EC50 4.14 4.14 72000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Escherichia coli EC50 = 450.0 nM 6.35 Antibacterial activity against Escherichia coli assessed as reduction in bacteri... 33007545
Staphylococcus aureus EC50 = 3000.0 nM 5.52 Antibacterial activity against Staphylococcus aureus ATCC 25923 assessed as redu... 33007545
GroEL/GroES IC50 = 3200.0 nM 5.5 Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured mala... 33007545
Enterococcus faecium EC50 = 12000.0 nM 4.92 Antibacterial activity against Enterococcus faecium ATCC 19434 assessed as reduc... 33007545
Klebsiella pneumoniae EC50 = 19000.0 nM 4.72 Antibacterial activity against Klebsiella pneumoniae ATCC 13883 assessed as redu... 33007545
Escherichia coli EC50 = 20000.0 nM 4.7 Antibacterial activity against Escherichia coli assessed as reduction in bacteri... 33007545
Enterobacter cloacae EC50 = 49000.0 nM 4.31 Antibacterial activity against Enterobacter cloacae ATCC 13047 assessed as reduc... 33007545
Acinetobacter baumannii EC50 = 72000.0 nM 4.14 Antibacterial activity against Acinetobacter baumannii ATCC 19606 assessed as re... 33007545
GroEL/GroES IC50 = 88000.0 nM 4.06 Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured mala... 33007545

Literature References

PubMed DOI Target Context # Activities
33007545 10.1016/j.bmc.2020.115710 Escherichia coli 6
33007545 10.1016/j.bmc.2020.115710 GroEL/GroES 4
33007545 10.1016/j.bmc.2020.115710 Unchecked 3
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 FHC 1

Data from ChEMBL 36 via Core Engine