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Compound Detail

CHEMBL4169499

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O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1ccc(Cl)c(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4169499
Phase Preclinical
Structure Type MOL
InChI Key LOEWNDAVRYXODI-UHFFFAOYSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

648.5
MW (Da)
7.48
ALogP
7
HBA
2
HBD
118.4
PSA (Ų)
0.19
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 C24H14Cl2F3N3O5S3
MW 648.49
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -2.06

Activity Summary

IC50 8 meas. best 5.62
EC50 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Staphylococcus aureus
CHEMBL352
 EC50 5.66 5.66 2200.0 1
HSP60/HSP10
CHEMBL4106131
 IC50 5.62 5.62 2400.0 1
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 5.42 5.42 3800.0 1
GroEL/GroES
CHEMBL4106139
 IC50 5.28 5.12 5200.0 2
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.12 5.12 7600.0 1
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.96 4.96 11000.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.85 4.85 14000.0 1
Unchecked
CHEMBL612545
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Staphylococcus aureus EC50 = 2200.0 nM 5.66 Antibacterial activity against multidrug resistant Staphylococcus aureus ATCC BA... 30060666
HSP60/HSP10 IC50 = 2400.0 nM 5.62 Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia co... 30060666
Phosphotyrosine protein phosphatase IC50 = 3800.0 nM 5.42 Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi... 31047750
GroEL/GroES IC50 = 5200.0 nM 5.28 Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Esche... 30060666
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 7600.0 nM 5.12 Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
GroEL/GroES IC50 = 11000.0 nM 4.96 Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Esch... 30060666
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 11000.0 nM 4.96 Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 14000.0 nM 4.85 Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Unchecked IC50 = 40000.0 nM 4.4 Inhibition of refolded MDH (unknown origin) preincubated with Escherichia coli G... 30060666

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