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Compound Detail

CHEMBL4293874

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O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cccc(Br)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4293874
Phase Preclinical
Structure Type MOL
InChI Key FHLUNTRPMOXZED-UHFFFAOYSA-N
8
Targets
23
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

491.8
MW (Da)
6.82
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.33
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H12BrClN2O2S2
MW 491.82
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.81

Activity Summary

EC50 17 meas. best 6.35
IC50 6 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Staphylococcus aureus
CHEMBL352
 EC50 6.35 6.02 450.0 5
HCT-116
CHEMBL394
 EC50 5.7 5.1075 2000.0 4
Acinetobacter baumannii
CHEMBL614425
 EC50 5.54 5.54 2900.0 1
GroEL/GroES
CHEMBL4106139
 IC50 5.42 5.1675 3800.0 4
HSP60/HSP10
CHEMBL4106131
 IC50 5.16 5.135 6900.0 2
DLD-1
CHEMBL614285
 EC50 4.96 4.7667 11000.0 3
HT-29
CHEMBL384
 EC50 4.92 4.7067 12000.0 3
Enterococcus faecium
CHEMBL357
 EC50 4.62 4.62 24000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Staphylococcus aureus EC50 = 450.0 nM 6.35 Bactericidal activity against planktonic growth of Staphylococcus aureus Rosenba... 30392371
Staphylococcus aureus EC50 = 450.0 nM 6.35 Antibacterial activity against Staphylococcus aureus ATCC 25923 after 6 to 8 hrs... 30392371
Staphylococcus aureus EC50 = 710.0 nM 6.15 Antibacterial activity against methicillin-resistant Staphylococcus aureus ATCC ... 30392371
Staphylococcus aureus EC50 = 1000.0 nM 6.0 Antibiofilm activity against Staphylococcus aureus Rosenbach ATCC 25923 after 24... 30392371
HCT-116 EC50 = 2000.0 nM 5.7 Inhibition of cell migration in human HCT-116 cells measured at 72 hrs by scratc... 33971488
Acinetobacter baumannii EC50 = 2900.0 nM 5.54 Antibacterial activity against Acinetobacter baumannii ATCC 19606 after 24 hrs b... 30392371
GroEL/GroES IC50 = 3800.0 nM 5.42 Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Esch... 30392371
Staphylococcus aureus EC50 = 5600.0 nM 5.25 Bactericidal activity against Staphylococcus aureus Rosenbach ATCC 25923 in biof... 30392371
GroEL/GroES IC50 = 5900.0 nM 5.23 Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhod... 33971488
HSP60/HSP10 IC50 = 6900.0 nM 5.16 Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia co... 30392371
HSP60/HSP10 IC50 = 7700.0 nM 5.11 Inhibition of human mitochondrial HSP60/10-mediated refolding of the denatured m... 33971488
HCT-116 EC50 = 9100.0 nM 5.04 Inhibition of clonogenicity in human HCT-116 cells assessed as reduction in size... 33971488
GroEL/GroES IC50 = 9500.0 nM 5.02 Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Esch... 30392371
GroEL/GroES IC50 = 10000.0 nM 5.0 Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured mala... 33971488
DLD-1 EC50 = 11000.0 nM 4.96 Inhibition of clonogenicity in human DLD-1 cells assessed as reduction in size o... 33971488
HT-29 EC50 = 12000.0 nM 4.92 Inhibition of clonogenicity in human HT-29 cells assessed as reduction in size o... 33971488
HCT-116 EC50 = 12000.0 nM 4.92 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 33971488
HCT-116 EC50 = 17000.0 nM 4.77 Inhibition of clonogenicity in human HCT-116 cells assessed as reduction in numb... 33971488
HT-29 EC50 = 20000.0 nM 4.7 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability m... 33971488
DLD-1 EC50 = 21000.0 nM 4.68 Inhibition of clonogenicity in human DLD-1 cells assessed as reduction in number... 33971488

Literature References

PubMed DOI Target Context # Activities
33971488 10.1016/j.bmc.2021.116129 HCT-116 10
30392371 10.1021/acs.jmedchem.8b01293 Staphylococcus aureus 6
33971488 10.1016/j.bmc.2021.116129 HT-29 6
33971488 10.1016/j.bmc.2021.116129 DLD-1 6
33971488 10.1016/j.bmc.2021.116129 Unchecked 3
30392371 10.1021/acs.jmedchem.8b01293 Unchecked 2
33971488 10.1016/j.bmc.2021.116129 GroEL/GroES 2
30392371 10.1021/acs.jmedchem.8b01293 GroEL/GroES 2
30392371 10.1021/acs.jmedchem.8b01293 HEK293 1
33971488 10.1016/j.bmc.2021.116129 Thiosulfate sulfurtransferase 1
33971488 10.1016/j.bmc.2021.116129 HSP60/HSP10 1
33971488 10.1016/j.bmc.2021.116129 HEK293 1
33971488 10.1016/j.bmc.2021.116129 FHC 1
30392371 10.1021/acs.jmedchem.8b01293 HSP60/HSP10 1
30392371 10.1021/acs.jmedchem.8b01293 Enterobacter cloacae 1
30392371 10.1021/acs.jmedchem.8b01293 Pseudomonas aeruginosa 1
30392371 10.1021/acs.jmedchem.8b01293 Acinetobacter baumannii 1
30392371 10.1021/acs.jmedchem.8b01293 Klebsiella pneumoniae 1
30392371 10.1021/acs.jmedchem.8b01293 Enterococcus faecium 1
30392371 10.1021/acs.jmedchem.8b01293 Thiosulfate sulfurtransferase 1

Data from ChEMBL 36 via Core Engine