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Compound Detail

CHEMBL1632145

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O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Br)cc(Br)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1632145
Phase Preclinical
Structure Type MOL
InChI Key HTAXJAXYMIQYCT-UHFFFAOYSA-N
10
Targets
28
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

570.7
MW (Da)
7.58
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.27
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H11Br2ClN2O2S2
MW 570.72
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.78

Activity Summary

EC50 16 meas. best 7.0
IC50 12 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bacillus subtilis
CHEMBL359
 EC50 7.0 7.0 100.0 1
Staphylococcus aureus
CHEMBL352
 EC50 6.89 6.3557 130.0 7
Enterococcus faecium
CHEMBL357
 EC50 6.82 6.55 150.0 2
Escherichia coli
CHEMBL354
 EC50 6.48 6.06 330.0 2
GroEL/GroES
CHEMBL4106139
 IC50 5.85 5.5857 1400.0 7
HSP60/HSP10
CHEMBL4106131
 IC50 5.44 5.36 3600.0 3
Unchecked
CHEMBL612545
 IC50 5.26 5.215 5500.0 2
ADMET
CHEMBL612558
 EC50 4.92 4.92 12000.0 1
Acinetobacter baumannii
CHEMBL614425
 EC50 4.52 4.35 30000.0 2
HEK293
CHEMBL614818
 EC50 4.11 4.11 78000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bacillus subtilis EC50 = 100.0 nM 7.0 Antibacterial activity against Bacillus subtilis 168 assessed as reduction in ba... 27184767
Staphylococcus aureus EC50 = 130.0 nM 6.89 Antibacterial activity against methicillin resistant Staphylococcus aureus subsp... 27184767
Enterococcus faecium EC50 = 150.0 nM 6.82 Antibacterial activity against multidrug resistant Enterococcus faecium NCTC 717... 27184767
Staphylococcus aureus EC50 = 200.0 nM 6.7 Antibacterial activity against multidrug resistant Staphylococcus aureus subsp. ... 27184767
Escherichia coli EC50 = 330.0 nM 6.48 Antibacterial activity against Escherichia coli SM101 assessed as reduction in b... 27184767
Staphylococcus aureus EC50 = 360.0 nM 6.44 Antibacterial activity against Staphylococcus aureus ATCC 25923 after 6 to 8 hrs... 30392371
Staphylococcus aureus EC50 = 360.0 nM 6.44 Bactericidal activity against planktonic growth of Staphylococcus aureus Rosenba... 30392371
Enterococcus faecium EC50 = 520.0 nM 6.28 Antibacterial activity against Enterococcus faecium ATCC 19434 after 24 hrs by b... 30392371
Staphylococcus aureus EC50 = 550.0 nM 6.26 Antibacterial activity against methicillin-resistant Staphylococcus aureus ATCC ... 30392371
Staphylococcus aureus EC50 = 720.0 nM 6.14 Antibiofilm activity against Staphylococcus aureus Rosenbach ATCC 25923 after 24... 30392371
GroEL/GroES IC50 = 1400.0 nM 5.85 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767
GroEL/GroES IC50 = 1400.0 nM 5.85 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767
GroEL/GroES IC50 = 1500.0 nM 5.82 Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Esch... 30392371
GroEL/GroES IC50 = 1700.0 nM 5.77 Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Esch... 30392371
GroEL/GroES IC50 = 1700.0 nM 5.77 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 24418775
Escherichia coli EC50 = 2300.0 nM 5.64 Antibacterial activity against acrB-deficient Escherichia coli MC4100 assessed a... 27184767
Staphylococcus aureus EC50 = 2400.0 nM 5.62 Bactericidal activity against Staphylococcus aureus Rosenbach ATCC 25923 in biof... 30392371
HSP60/HSP10 IC50 = 3600.0 nM 5.44 Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cell... 27184767
HSP60/HSP10 IC50 = 4200.0 nM 5.38 Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia co... 30392371
Unchecked IC50 = 5500.0 nM 5.26 Inhibition of pig heart MDH using chaperonin as substrate 24418775

Literature References

PubMed DOI Target Context # Activities
30392371 10.1021/acs.jmedchem.8b01293 Staphylococcus aureus 7
27184767 10.1016/j.bmcl.2016.04.089 GroEL/GroES 5
27184767 10.1016/j.bmcl.2016.04.089 Staphylococcus aureus 4
21075637 10.1016/j.bmc.2010.10.036 Staphylococcus aureus 4
27184767 10.1016/j.bmcl.2016.04.089 ADMET 3
27184767 10.1016/j.bmcl.2016.04.089 Escherichia coli 3
30392371 10.1021/acs.jmedchem.8b01293 GroEL/GroES 2
30392371 10.1021/acs.jmedchem.8b01293 Unchecked 2
27184767 10.1016/j.bmcl.2016.04.089 HSP60/HSP10 2
30392371 10.1021/acs.jmedchem.8b01293 ADMET 2
24418775 10.1016/j.bmcl.2013.12.100 GroEL/GroES 2
24418775 10.1016/j.bmcl.2013.12.100 Unchecked 1
27184767 10.1016/j.bmcl.2016.04.089 HEK293 1
27184767 10.1016/j.bmcl.2016.04.089 Enterococcus faecium 1
27184767 10.1016/j.bmcl.2016.04.089 Bacillus subtilis 1
21075637 10.1016/j.bmc.2010.10.036 Pseudomonas aeruginosa 1
21075637 10.1016/j.bmc.2010.10.036 Bacillus subtilis 1
21075637 10.1016/j.bmc.2010.10.036 Unchecked 1
21075637 10.1016/j.bmc.2010.10.036 Mycolicibacterium smegmatis 1
21075637 10.1016/j.bmc.2010.10.036 Serratia marcescens 1

Data from ChEMBL 36 via Core Engine