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Compound Detail

CHEMBL3115921

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O=c1c([N+](=O)[O-])c(Cl)c2ccccc2n1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3115921
Phase Preclinical
Structure Type MOL
InChI Key LPQZIJMSKXXKMU-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

314.7
MW (Da)
3.61
ALogP
4
HBA
0
HBD
65.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11ClN2O3
MW 314.73
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.09

Activity Summary

EC50 4 meas. best 5.55
IC50 4 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bacillus subtilis
CHEMBL359
 EC50 5.55 5.55 2800.0 1
HSP60/HSP10
CHEMBL4106131
 IC50 5.55 5.55 2800.0 1
ADMET
CHEMBL612558
 EC50 5.44 5.44 3600.0 1
GroEL/GroES
CHEMBL4106139
 IC50 5.27 4.9967 5400.0 3
HEK293
CHEMBL614818
 EC50 4.77 4.77 17000.0 1
Staphylococcus aureus
CHEMBL352
 EC50 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bacillus subtilis EC50 = 2800.0 nM 5.55 Antibacterial activity against Bacillus subtilis 168 assessed as reduction in ba... 27184767
HSP60/HSP10 IC50 = 2800.0 nM 5.55 Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cell... 27184767
ADMET EC50 = 3600.0 nM 5.44 Cytotoxicity against human THLE3 cells assessed as reduction in cell viability a... 27184767
GroEL/GroES IC50 = 5400.0 nM 5.27 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767
GroEL/GroES IC50 = 8800.0 nM 5.06 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 24418775
HEK293 EC50 = 17000.0 nM 4.77 Cytotoxicity against HEK293 cells assessed as reduction in cell viability after ... 27184767
Staphylococcus aureus EC50 = 21000.0 nM 4.68 Antibacterial activity against methicillin resistant Staphylococcus aureus subsp... 27184767
GroEL/GroES IC50 = 22000.0 nM 4.66 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767

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