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Compound Detail

CHEMBL1971965

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O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1971965
Phase Preclinical
Structure Type MOL
InChI Key VUUFBVKBJGFAJS-NTUHNPAUSA-N
9
Targets
13
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

260.2
MW (Da)
1.35
ALogP
6
HBA
1
HBD
110.6
PSA (Ų)
0.51
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 C11H8N4O4
MW 260.21
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -2.24

Activity Summary

EC50 7 meas. best 5.62
IC50 6 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Escherichia coli
CHEMBL354
 EC50 5.62 5.62 2400.0 1
Staphylococcus aureus
CHEMBL352
 EC50 5.02 5.02 9500.0 1
Enterococcus faecium
CHEMBL357
 EC50 4.89 4.89 13000.0 1
Unchecked
CHEMBL612545
 IC50 4.68 4.465 20723.0 4
GroEL/GroES
CHEMBL4106139
 IC50 4.64 4.64 23000.0 1
Klebsiella pneumoniae
CHEMBL350
 EC50 4.38 4.38 42000.0 1
Unchecked
CHEMBL612545
 EC50 4.31 4.31 48820.0 1
Acinetobacter baumannii
CHEMBL614425
 EC50 4.27 4.27 54000.0 1
No relevant target
CHEMBL2362975
 IC50 4.18 4.18 66241.0 1
Enterobacter cloacae
CHEMBL349
 EC50 4.14 4.14 73000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Escherichia coli EC50 = 2400.0 nM 5.62 Antibacterial activity against Escherichia coli assessed as reduction in bacteri... 33007545
Staphylococcus aureus EC50 = 9500.0 nM 5.02 Antibacterial activity against Staphylococcus aureus ATCC 25923 assessed as redu... 33007545
Enterococcus faecium EC50 = 13000.0 nM 4.89 Antibacterial activity against Enterococcus faecium ATCC 19434 assessed as reduc... 33007545
Unchecked IC50 = 20723.0 nM 4.68 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
GroEL/GroES IC50 = 23000.0 nM 4.64 Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured mala... 33007545
Unchecked IC50 = 26780.0 nM 4.57 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 38560.0 nM 4.41 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Klebsiella pneumoniae EC50 = 42000.0 nM 4.38 Antibacterial activity against Klebsiella pneumoniae ATCC 13883 assessed as redu... 33007545
Unchecked EC50 = 48820.0 nM 4.31 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Acinetobacter baumannii EC50 = 54000.0 nM 4.27 Antibacterial activity against Acinetobacter baumannii ATCC 19606 assessed as re... 33007545
Unchecked IC50 = 62468.0 nM 4.2 PubChem BioAssay. Absorbance-based bacterial cell-based high throughput dose res... -
No relevant target IC50 = 66241.0 nM 4.18 PubChem BioAssay. Counterscreen for inhibitors of RecBCD: Absorbance-based cell-... -
Enterobacter cloacae EC50 = 73000.0 nM 4.14 Antibacterial activity against Enterobacter cloacae ATCC 13047 assessed as reduc... 33007545

Literature References

PubMed DOI Target Context # Activities
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 Escherichia coli 1
33007545 10.1016/j.bmc.2020.115710 FHC 1

Data from ChEMBL 36 via Core Engine