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Compound Detail

CHEMBL1631668

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O=C(Nc1cccc(Cl)c1)c1cc(Br)cc(Br)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1631668
Phase Preclinical
Structure Type MOL
InChI Key NOBGQGXPNOIMQT-UHFFFAOYSA-N
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
4.82
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.75
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 C13H8Br2ClNO2
MW 405.47
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.44

Activity Summary

EC50 6 meas. best 6.18
IC50 4 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Staphylococcus aureus
CHEMBL352
 EC50 6.18 6.07 660.0 2
GroEL/GroES
CHEMBL4106139
 IC50 4.62 4.475 24000.0 2
Unchecked
CHEMBL612545
 IC50 4.57 4.57 27000.0 1
HSP60/HSP10
CHEMBL4106131
 IC50 4.54 4.54 29000.0 1
Acinetobacter baumannii
CHEMBL614425
 EC50 4.34 4.34 46000.0 1
Enterococcus faecium
CHEMBL357
 EC50 4.14 4.14 73000.0 1
Enterobacter cloacae
CHEMBL349
 EC50 4.11 4.11 78000.0 1
Klebsiella pneumoniae
CHEMBL350
 EC50 4.02 4.02 95000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Staphylococcus aureus EC50 = 660.0 nM 6.18 Antibacterial activity against Staphylococcus aureus ATCC 25923 after 6 to 8 hrs... 30392371
Staphylococcus aureus EC50 = 1100.0 nM 5.96 Antibacterial activity against methicillin-resistant Staphylococcus aureus ATCC ... 30392371
GroEL/GroES IC50 = 24000.0 nM 4.62 Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Esch... 30392371
Unchecked IC50 = 27000.0 nM 4.57 Inhibition of refolded MDH (unknown origin) preincubated with Escherichia coli G... 30392371
HSP60/HSP10 IC50 = 29000.0 nM 4.54 Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia co... 30392371
Acinetobacter baumannii EC50 = 46000.0 nM 4.34 Antibacterial activity against Acinetobacter baumannii ATCC 19606 after 24 hrs b... 30392371
GroEL/GroES IC50 = 47000.0 nM 4.33 Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Esch... 30392371
Enterococcus faecium EC50 = 73000.0 nM 4.14 Antibacterial activity against Enterococcus faecium ATCC 19434 after 24 hrs by b... 30392371
Enterobacter cloacae EC50 = 78000.0 nM 4.11 Antibacterial activity against Enterobacter cloacae subsp. cloacae ATCC 13047 af... 30392371
Klebsiella pneumoniae EC50 = 95000.0 nM 4.02 Antibacterial activity against Klebsiella pneumoniae ATCC 13883 after 6 to 8 hrs... 30392371

Literature References

PubMed DOI Target Context # Activities
21075637 10.1016/j.bmc.2010.10.036 Staphylococcus aureus 4
30392371 10.1021/acs.jmedchem.8b01293 Unchecked 2
30392371 10.1021/acs.jmedchem.8b01293 ADMET 2
30392371 10.1021/acs.jmedchem.8b01293 Staphylococcus aureus 2
30392371 10.1021/acs.jmedchem.8b01293 GroEL/GroES 2
21075637 10.1016/j.bmc.2010.10.036 Escherichia coli 1
21075637 10.1016/j.bmc.2010.10.036 Pseudomonas aeruginosa 1
21075637 10.1016/j.bmc.2010.10.036 Acinetobacter baumannii 1
21075637 10.1016/j.bmc.2010.10.036 Bacillus subtilis 1
30392371 10.1021/acs.jmedchem.8b01293 Thiosulfate sulfurtransferase 1
21075637 10.1016/j.bmc.2010.10.036 Mycolicibacterium smegmatis 1
30392371 10.1021/acs.jmedchem.8b01293 Enterococcus faecium 1
21075637 10.1016/j.bmc.2010.10.036 Serratia marcescens 1
30392371 10.1021/acs.jmedchem.8b01293 Klebsiella pneumoniae 1
30392371 10.1021/acs.jmedchem.8b01293 Acinetobacter baumannii 1
30392371 10.1021/acs.jmedchem.8b01293 Pseudomonas aeruginosa 1
30392371 10.1021/acs.jmedchem.8b01293 Enterobacter cloacae 1
30392371 10.1021/acs.jmedchem.8b01293 HSP60/HSP10 1
30392371 10.1021/acs.jmedchem.8b01293 HEK293 1
21075637 10.1016/j.bmc.2010.10.036 Stenotrophomonas maltophilia 1

Data from ChEMBL 36 via Core Engine