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Compound Detail

CHEMBL3115919

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Cn1c(=O)c(C(=O)Nc2ccncc2)c(O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3115919
Phase Preclinical
Structure Type MOL
InChI Key CBGWCLUHHSTLLQ-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

295.3
MW (Da)
1.89
ALogP
5
HBA
2
HBD
84.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13N3O3
MW 295.30
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.03

Activity Summary

EC50 5 meas. best 6.33
IC50 3 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bacillus subtilis
CHEMBL359
 EC50 6.33 6.33 470.0 1
Staphylococcus aureus
CHEMBL352
 EC50 5.89 5.82 1300.0 2
Escherichia coli
CHEMBL354
 EC50 5.48 5.08 3300.0 2
GroEL/GroES
CHEMBL4106139
 IC50 5.24 5.1833 5700.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bacillus subtilis EC50 = 470.0 nM 6.33 Antibacterial activity against Bacillus subtilis 168 assessed as reduction in ba... 27184767
Staphylococcus aureus EC50 = 1300.0 nM 5.89 Antibacterial activity against methicillin resistant Staphylococcus aureus subsp... 27184767
Staphylococcus aureus EC50 = 1800.0 nM 5.75 Antibacterial activity against multidrug resistant Staphylococcus aureus subsp. ... 27184767
Escherichia coli EC50 = 3300.0 nM 5.48 Antibacterial activity against Escherichia coli SM101 assessed as reduction in b... 27184767
GroEL/GroES IC50 = 5700.0 nM 5.24 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767
GroEL/GroES IC50 = 6800.0 nM 5.17 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767
GroEL/GroES IC50 = 7300.0 nM 5.14 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 24418775
Escherichia coli EC50 = 21000.0 nM 4.68 Antibacterial activity against acrB-deficient Escherichia coli MC4100 assessed a... 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 Staphylococcus aureus 4
27184767 10.1016/j.bmcl.2016.04.089 Escherichia coli 3
27184767 10.1016/j.bmcl.2016.04.089 ADMET 3
24418775 10.1016/j.bmcl.2013.12.100 GroEL/GroES 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 HEK293 1
27184767 10.1016/j.bmcl.2016.04.089 Unchecked 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