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Compound Detail

CHEMBL3116086

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O=C(CC1Nc2cccc3cccc(c23)NC1=O)Nc1cccc([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3116086
Phase Preclinical
Structure Type MOL
InChI Key GXWFDGFJGOZXQP-UHFFFAOYSA-N
7
Targets
13
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
3.51
ALogP
5
HBA
3
HBD
113.4
PSA (Ų)
0.48
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 C20H16N4O4
MW 376.37
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.07

Activity Summary

EC50 7 meas. best 4.82
IC50 6 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GroEL/GroES
CHEMBL4106139
 IC50 5.0 4.526 10000.0 5
Enterococcus faecium
CHEMBL357
 EC50 4.82 4.82 15000.0 1
Staphylococcus aureus
CHEMBL352
 EC50 4.27 4.175 54000.0 2
ADMET
CHEMBL612558
 EC50 4.21 4.21 61000.0 1
HEK293
CHEMBL614818
 EC50 4.21 4.21 62000.0 1
Escherichia coli
CHEMBL354
 EC50 4.17 4.17 68000.0 1
Bacillus subtilis
CHEMBL359
 EC50 4.14 4.14 72000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GroEL/GroES IC50 = 10000.0 nM 5.0 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767
GroEL/GroES IC50 = 11000.0 nM 4.96 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767
Enterococcus faecium EC50 = 15000.0 nM 4.82 Antibacterial activity against multidrug resistant Enterococcus faecium NCTC 717... 27184767
GroEL/GroES IC50 = 42000.0 nM 4.38 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767
GroEL/GroES IC50 = 52000.0 nM 4.28 Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escheric... 24418775
Staphylococcus aureus EC50 = 54000.0 nM 4.27 Antibacterial activity against methicillin resistant Staphylococcus aureus subsp... 27184767
ADMET EC50 = 61000.0 nM 4.21 Cytotoxicity against human THLE3 cells assessed as reduction in cell viability a... 27184767
HEK293 EC50 = 62000.0 nM 4.21 Cytotoxicity against HEK293 cells assessed as reduction in cell viability after ... 27184767
Escherichia coli EC50 = 68000.0 nM 4.17 Antibacterial activity against Escherichia coli SM101 assessed as reduction in b... 27184767
Bacillus subtilis EC50 = 72000.0 nM 4.14 Antibacterial activity against Bacillus subtilis 168 assessed as reduction in ba... 27184767
Staphylococcus aureus EC50 = 84000.0 nM 4.08 Antibacterial activity against multidrug resistant Staphylococcus aureus subsp. ... 27184767
GroEL/GroES IC50 = 97000.0 nM 4.01 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 24418775

Literature References

PubMed DOI Target Context # Activities
27184767 10.1016/j.bmcl.2016.04.089 GroEL/GroES 5
27184767 10.1016/j.bmcl.2016.04.089 Escherichia coli 3
24418775 10.1016/j.bmcl.2013.12.100 GroEL/GroES 2
27184767 10.1016/j.bmcl.2016.04.089 Staphylococcus aureus 2
27184767 10.1016/j.bmcl.2016.04.089 HSP60/HSP10 2
24418775 10.1016/j.bmcl.2013.12.100 Unchecked 1
27184767 10.1016/j.bmcl.2016.04.089 Bacillus subtilis 1
27184767 10.1016/j.bmcl.2016.04.089 Enterococcus faecium 1
27184767 10.1016/j.bmcl.2016.04.089 ADMET 1
27184767 10.1016/j.bmcl.2016.04.089 HEK293 1
27184767 10.1016/j.bmcl.2016.04.089 Klebsiella pneumoniae subsp. pneumoniae 1
27184767 10.1016/j.bmcl.2016.04.089 Acinetobacter baumannii 1
27184767 10.1016/j.bmcl.2016.04.089 Pseudomonas aeruginosa 1
27184767 10.1016/j.bmcl.2016.04.089 Enterobacter cloacae 1

Data from ChEMBL 36 via Core Engine