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Compound Detail

CHEMBL3260873

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CCOc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3260873
Phase Preclinical
Structure Type MOL
InChI Key MYLGMEPQXTZARC-OQLLNIDSSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

303.3
MW (Da)
2.35
ALogP
6
HBA
1
HBD
107.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H13N3O5
MW 303.27
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -2.05

Activity Summary

IC50 4 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 5.2 5.0025 6260.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 6260.0 nM 5.2 Antitrypanosomal activity Trypanosoma cruzi Bug 2149 cl10 Tc5 epimastigotes meas... 29247858
Trypanosoma cruzi IC50 = 9740.0 nM 5.01 Antitrypanosomal activity Trypanosoma cruzi Y Tc2 epimastigotes measured after 7... 29247858
Trypanosoma cruzi IC50 = 11550.0 nM 4.94 Antitrypanosomal activity against Trypanosoma cruzi Colombiana Tc1 epimastigotes... 29247858
Trypanosoma cruzi IC50 = 13850.0 nM 4.86 Antitrypanosomal activity against Trypanosoma cruzi Silvio X10 cl1 Tc1 epimastig... 29247858

Literature References

PubMed DOI Target Context # Activities
29247858 10.1016/j.ejmech.2017.12.011 Trypanosoma cruzi 9
24751553 10.1016/j.bmc.2014.03.044 Staphylococcus aureus 3
24751553 10.1016/j.bmc.2014.03.044 Enterococcus faecalis 2
24751553 10.1016/j.bmc.2014.03.044 Klebsiella pneumoniae 1
24751553 10.1016/j.bmc.2014.03.044 Enterobacter cloacae 1
24751553 10.1016/j.bmc.2014.03.044 Escherichia coli 1
24751553 10.1016/j.bmc.2014.03.044 Serratia marcescens 1
24751553 10.1016/j.bmc.2014.03.044 Candida albicans 1

Data from ChEMBL 36 via Core Engine