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Compound Detail

CHEMBL4561738

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O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(Cl)c(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4561738
Phase Preclinical
Structure Type MOL
InChI Key YFQAUSFVKOPFMO-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

452.8
MW (Da)
5.97
ALogP
4
HBA
1
HBD
72.2
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H12ClF3N2O3S
MW 452.84
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.99

Activity Summary

IC50 7 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HSP60/HSP10
CHEMBL4106131
 IC50 4.92 4.92 12000.0 1
GroEL/GroES
CHEMBL4106139
 IC50 4.64 4.405 23000.0 2
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.55 4.55 28000.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.55 4.55 28000.0 1
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 4.54 4.54 29000.0 1
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.47 4.47 34000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HSP60/HSP10 IC50 = 12000.0 nM 4.92 Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP... 31047750
GroEL/GroES IC50 = 23000.0 nM 4.64 Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Esche... 31047750
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 28000.0 nM 4.55 Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 28000.0 nM 4.55 Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Phosphotyrosine protein phosphatase IC50 = 29000.0 nM 4.54 Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi... 31047750
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 34000.0 nM 4.47 Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
GroEL/GroES IC50 = 67000.0 nM 4.17 Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Esch... 31047750

Literature References

PubMed DOI Target Context # Activities
31047750 10.1016/j.bmcl.2019.04.034 Unchecked 2
31047750 10.1016/j.bmcl.2019.04.034 GroEL/GroES 2
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
31047750 10.1016/j.bmcl.2019.04.034 Malate dehydrogenase, mitochondrial 1
31047750 10.1016/j.bmcl.2019.04.034 HSP60/HSP10 1
31047750 10.1016/j.bmcl.2019.04.034 HEK293 1

Data from ChEMBL 36 via Core Engine