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Compound Detail

CHEMBL521258

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CN(C)c1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL521258
Phase Preclinical
Structure Type MOL
InChI Key WKRHMPKJMUUEFO-OQLLNIDSSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

302.3
MW (Da)
2.02
ALogP
6
HBA
1
HBD
101.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14N4O4
MW 302.29
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -2.11

Activity Summary

IC50 6 meas. best 4.92
EC50 2 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Escherichia coli
CHEMBL354
 EC50 5.0 5.0 10000.0 1
GroEL/GroES
CHEMBL4106139
 IC50 4.92 4.75 12000.0 2
Staphylococcus aureus
CHEMBL352
 EC50 4.47 4.47 34000.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.33 4.1 47290.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Escherichia coli EC50 = 10000.0 nM 5.0 Antibacterial activity against Escherichia coli assessed as reduction in bacteri... 33007545
GroEL/GroES IC50 = 12000.0 nM 4.92 Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured mala... 33007545
GroEL/GroES IC50 = 26000.0 nM 4.58 Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured mala... 33007545
Staphylococcus aureus EC50 = 34000.0 nM 4.47 Antibacterial activity against Staphylococcus aureus ATCC 25923 assessed as redu... 33007545
Trypanosoma cruzi IC50 = 47290.0 nM 4.33 Anti-trypanosomal activity against Trypanosoma cruzi Bug 2149 cl10 epimastigote ... 25899337
Trypanosoma cruzi IC50 = 85530.0 nM 4.07 Antitrypanosomal activity against Trypanosoma cruzi Colombiana Tc1 epimastigotes... 29247858
Trypanosoma cruzi IC50 = 100000.0 nM 4.0 Anti-trypanosomal activity against Trypanosoma cruzi Y epimastigote forms assess... 25899337
Trypanosoma cruzi IC50 = 100000.0 nM 4.0 Anti-trypanosomal activity against Trypanosoma cruzi Silvio X10 cl1 epimastigote... 25899337

Literature References

PubMed DOI Target Context # Activities
25899337 10.1016/j.ejmech.2015.03.066 Trypanosoma cruzi 8
33007545 10.1016/j.bmc.2020.115710 GroEL/GroES 4
25899337 10.1016/j.ejmech.2015.03.066 Unchecked 3
33007545 10.1016/j.bmc.2020.115710 Unchecked 3
29247858 10.1016/j.ejmech.2017.12.011 Trypanosoma cruzi 3
24751553 10.1016/j.bmc.2014.03.044 Staphylococcus aureus 3
18571927 10.1016/j.bmc.2008.05.076 Leishmania donovani 2
24751553 10.1016/j.bmc.2014.03.044 Escherichia coli 2
24751553 10.1016/j.bmc.2014.03.044 Serratia marcescens 1
24751553 10.1016/j.bmc.2014.03.044 Candida albicans 1
24751553 10.1016/j.bmc.2014.03.044 Enterococcus faecalis 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 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

Data from ChEMBL 36 via Core Engine