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Compound Detail

CHEMBL4162794

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O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1)c1ccc(Cl)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4162794
Phase Preclinical
Structure Type MOL
InChI Key GIIMHZLVJHKFRO-UHFFFAOYSA-N
11
Targets
16
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

586.5
MW (Da)
6.53
ALogP
8
HBA
2
HBD
118.4
PSA (Ų)
0.22
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 C21H13Cl2N3O5S4
MW 586.53
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.68

Activity Summary

IC50 12 meas. best 5.64
EC50 4 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 5.64 5.64 2300.0 1
GroEL/GroES
CHEMBL4106139
 IC50 5.62 5.4175 2400.0 4
Staphylococcus aureus
CHEMBL352
 EC50 5.34 5.34 4600.0 1
HSP60/HSP10
CHEMBL4106131
 IC50 5.23 5.21 5900.0 2
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.96 4.96 11000.0 1
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.82 4.82 15000.0 1
HCT-116
CHEMBL394
 EC50 4.82 4.82 15000.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.6 4.6 25000.0 1
HT-29
CHEMBL384
 EC50 4.48 4.48 33000.0 1
DLD-1
CHEMBL614285
 EC50 4.48 4.48 33000.0 1
Unchecked
CHEMBL612545
 IC50 4.28 4.26 52000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphotyrosine protein phosphatase IC50 = 2300.0 nM 5.64 Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi... 31047750
GroEL/GroES IC50 = 2400.0 nM 5.62 Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Esche... 30060666
GroEL/GroES IC50 = 2800.0 nM 5.55 Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured mala... 33971488
Staphylococcus aureus EC50 = 4600.0 nM 5.34 Antibacterial activity against multidrug resistant Staphylococcus aureus ATCC BA... 30060666
GroEL/GroES IC50 = 5600.0 nM 5.25 Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Esch... 30060666
GroEL/GroES IC50 = 5600.0 nM 5.25 Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhod... 33971488
HSP60/HSP10 IC50 = 5900.0 nM 5.23 Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia co... 30060666
HSP60/HSP10 IC50 = 6500.0 nM 5.19 Inhibition of human mitochondrial HSP60/10-mediated refolding of the denatured m... 33971488
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 11000.0 nM 4.96 Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
HCT-116 EC50 = 15000.0 nM 4.82 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 33971488
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 15000.0 nM 4.82 Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 25000.0 nM 4.6 Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
DLD-1 EC50 = 33000.0 nM 4.48 Cytotoxicity against human DLD-1 cells assessed as reduction in cell viability m... 33971488
HT-29 EC50 = 33000.0 nM 4.48 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability m... 33971488
Unchecked IC50 = 52000.0 nM 4.28 Inhibition of refolded MDH (unknown origin) preincubated with Escherichia coli G... 30060666
Unchecked IC50 = 57000.0 nM 4.24 Inhibition of refolded MDH (unknown origin)-mediated oxidation of NADPH in prese... 33971488

Literature References

PubMed DOI Target Context # Activities
30060666 10.1021/acs.jmedchem.8b00989 Unchecked 3
33971488 10.1016/j.bmc.2021.116129 Unchecked 3
30060666 10.1021/acs.jmedchem.8b00989 GroEL/GroES 2
33971488 10.1016/j.bmc.2021.116129 GroEL/GroES 2
33971488 10.1016/j.bmc.2021.116129 Thiosulfate sulfurtransferase 1
30060666 10.1021/acs.jmedchem.8b00989 Staphylococcus aureus 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
33971488 10.1016/j.bmc.2021.116129 HT-29 1
33971488 10.1016/j.bmc.2021.116129 DLD-1 1
33971488 10.1016/j.bmc.2021.116129 HCT-116 1
31047750 10.1016/j.bmcl.2019.04.034 Mycobacterium tuberculosis 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 Tyrosine-protein phosphatase non-receptor type 2 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 Phosphotyrosine protein phosphatase 1
30060666 10.1021/acs.jmedchem.8b00989 Thiosulfate sulfurtransferase 1
30060666 10.1021/acs.jmedchem.8b00989 HSP60/HSP10 1

Data from ChEMBL 36 via Core Engine