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Compound Detail

CHEMBL4160098

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O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1)c1cccc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4160098
Phase Preclinical
Structure Type MOL
InChI Key OSSHJBCORFVSES-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

614.0
MW (Da)
6.83
ALogP
7
HBA
2
HBD
118.4
PSA (Ų)
0.21
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 C24H15ClF3N3O5S3
MW 614.05
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -2.11

Activity Summary

IC50 7 meas. best 5.66
EC50 1 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GroEL/GroES
CHEMBL4106139
 IC50 5.66 5.505 2200.0 2
Staphylococcus aureus
CHEMBL352
 EC50 5.64 5.64 2300.0 1
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 5.52 5.52 3000.0 1
HSP60/HSP10
CHEMBL4106131
 IC50 5.35 5.35 4500.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.92 4.92 12000.0 1
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.8 4.8 16000.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GroEL/GroES IC50 = 2200.0 nM 5.66 Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Esche... 30060666
Staphylococcus aureus EC50 = 2300.0 nM 5.64 Antibacterial activity against multidrug resistant Staphylococcus aureus ATCC BA... 30060666
Phosphotyrosine protein phosphatase IC50 = 3000.0 nM 5.52 Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi... 31047750
GroEL/GroES IC50 = 4500.0 nM 5.35 Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Esch... 30060666
HSP60/HSP10 IC50 = 4500.0 nM 5.35 Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia co... 30060666
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 12000.0 nM 4.92 Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 16000.0 nM 4.8 Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 16000.0 nM 4.8 Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750

Literature References

PubMed DOI Target Context # Activities
30060666 10.1021/acs.jmedchem.8b00989 Unchecked 3
30060666 10.1021/acs.jmedchem.8b00989 GroEL/GroES 2
30060666 10.1021/acs.jmedchem.8b00989 Staphylococcus aureus 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