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Compound Detail

CHEMBL3975683

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O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)cc4)ccc3o2)cc1)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3975683
Phase Preclinical
Structure Type MOL
InChI Key JUWFOWVHTSWLCC-UHFFFAOYSA-N
8
Targets
14
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

574.5
MW (Da)
6.40
ALogP
6
HBA
2
HBD
118.4
PSA (Ų)
0.23
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H17Cl2N3O5S2
MW 574.47
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.36

Activity Summary

IC50 10 meas. best 5.37
EC50 4 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.5 5.0467 3200.0 3
Staphylococcus aureus
CHEMBL352
 EC50 5.46 5.46 3500.0 1
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 5.37 5.37 4300.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.09 5.09 8100.0 1
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.92 4.92 12000.0 1
GroEL/GroES
CHEMBL4106139
 IC50 4.82 4.615 15000.0 4
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.72 4.72 19000.0 1
HSP60/HSP10
CHEMBL4106131
 IC50 4.02 4.02 96000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 3200.0 nM 5.5 Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 VSG 221 [... 27720295
Staphylococcus aureus EC50 = 3500.0 nM 5.46 Antibacterial activity against multidrug resistant Staphylococcus aureus ATCC BA... 30060666
Phosphotyrosine protein phosphatase IC50 = 4300.0 nM 5.37 Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi... 31047750
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 8100.0 nM 5.09 Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 12000.0 nM 4.92 Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
NON-PROTEIN TARGET EC50 = 13000.0 nM 4.89 Cytotoxicity against HEK293 cells assessed as reduction in cell viability after ... 27720295
GroEL/GroES IC50 = 15000.0 nM 4.82 Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Esche... 30060666
NON-PROTEIN TARGET EC50 = 18000.0 nM 4.75 Cytotoxicity against human THLE3 cells assessed as reduction in cell viability a... 27720295
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 19000.0 nM 4.72 Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
GroEL/GroES IC50 = 23000.0 nM 4.64 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 27720295
GroEL/GroES IC50 = 29000.0 nM 4.54 Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Esch... 30060666
GroEL/GroES IC50 = 35000.0 nM 4.46 Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escheric... 27720295
HSP60/HSP10 IC50 = 96000.0 nM 4.02 Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5a... 27720295
HSP60/HSP10 IC50 = 96000.0 nM 4.02 Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia co... 30060666

Literature References

PubMed DOI Target Context # Activities
27720295 10.1016/j.bmcl.2016.09.051 NON-PROTEIN TARGET 4
30060666 10.1021/acs.jmedchem.8b00989 Unchecked 3
27720295 10.1016/j.bmcl.2016.09.051 HSP60/HSP10 2
30060666 10.1021/acs.jmedchem.8b00989 GroEL/GroES 2
27720295 10.1016/j.bmcl.2016.09.051 GroEL/GroES 2
30060666 10.1021/acs.jmedchem.8b00989 Acinetobacter baumannii 1
30060666 10.1021/acs.jmedchem.8b00989 Pseudomonas aeruginosa 1
30060666 10.1021/acs.jmedchem.8b00989 Enterobacter cloacae 1
30060666 10.1021/acs.jmedchem.8b00989 Staphylococcus aureus 1
30060666 10.1021/acs.jmedchem.8b00989 Klebsiella pneumoniae 1
30060666 10.1021/acs.jmedchem.8b00989 HSP60/HSP10 1
30060666 10.1021/acs.jmedchem.8b00989 Thiosulfate sulfurtransferase 1
31047750 10.1016/j.bmcl.2019.04.034 Phosphotyrosine protein phosphatase 1
31047750 10.1016/j.bmcl.2019.04.034 Tyrosine-protein phosphatase non-receptor type 1 1
31047750 10.1016/j.bmcl.2019.04.034 Tyrosine-protein phosphatase non-receptor type 2 1
31047750 10.1016/j.bmcl.2019.04.034 Tyrosine-protein phosphatase non-receptor type 5 1
31047750 10.1016/j.bmcl.2019.04.034 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine