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Compound Detail

CHEMBL3115929

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COc1ccc(C(=O)N/N=C/c2ccc(O)c3ncccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3115929
Phase Preclinical
Structure Type MOL
InChI Key OCXFJDVCUIFSSJ-RGVLZGJSSA-N
8
Targets
11
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

321.3
MW (Da)
2.71
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.57
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 C18H15N3O3
MW 321.34
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.15

Activity Summary

EC50 7 meas. best 5.11
IC50 4 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 EC50 5.11 5.11 7700.0 1
ADMET
CHEMBL612558
 EC50 4.82 4.82 15000.0 1
GroEL/GroES
CHEMBL4106139
 IC50 4.75 4.425 18000.0 4
Escherichia coli
CHEMBL354
 EC50 4.72 4.72 19000.0 1
Acinetobacter baumannii
CHEMBL614425
 EC50 4.5 4.5 32000.0 1
Staphylococcus aureus
CHEMBL352
 EC50 4.25 4.25 56000.0 1
Bacillus subtilis
CHEMBL359
 EC50 4.08 4.08 83000.0 1
Klebsiella pneumoniae subsp. pneumoniae
CHEMBL613207
 EC50 4.02 4.02 95000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 EC50 = 7700.0 nM 5.11 Cytotoxicity against HEK293 cells assessed as reduction in cell viability after ... 27184767
ADMET EC50 = 15000.0 nM 4.82 Cytotoxicity against human THLE3 cells assessed as reduction in cell viability a... 27184767
GroEL/GroES IC50 = 18000.0 nM 4.75 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767
Escherichia coli EC50 = 19000.0 nM 4.72 Antibacterial activity against Escherichia coli SM101 assessed as reduction in b... 27184767
GroEL/GroES IC50 = 31000.0 nM 4.51 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767
Acinetobacter baumannii EC50 = 32000.0 nM 4.5 Antibacterial activity against multidrug resistant Acinetobacter baumannii 2208 ... 27184767
GroEL/GroES IC50 = 52000.0 nM 4.28 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767
Staphylococcus aureus EC50 = 56000.0 nM 4.25 Antibacterial activity against methicillin resistant Staphylococcus aureus subsp... 27184767
GroEL/GroES IC50 = 70000.0 nM 4.16 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 24418775
Bacillus subtilis EC50 = 83000.0 nM 4.08 Antibacterial activity against Bacillus subtilis 168 assessed as reduction in ba... 27184767
Klebsiella pneumoniae subsp. pneumoniae EC50 = 95000.0 nM 4.02 Antibacterial activity against multidrug resistant Klebsiella pneumoniae subsp. ... 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