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Compound Detail

CHEMBL4556062

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O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4556062
Phase Preclinical
Structure Type MOL
InChI Key QNMCEOIKEURBDB-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

429.8
MW (Da)
4.86
ALogP
6
HBA
1
HBD
115.3
PSA (Ų)
0.36
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H12ClN3O5S
MW 429.84
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -2.21

Activity Summary

IC50 7 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GroEL/GroES
CHEMBL4106139
 IC50 4.8 4.775 16000.0 2
HSP60/HSP10
CHEMBL4106131
 IC50 4.77 4.77 17000.0 1
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.5 4.5 32000.0 1
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 4.48 4.48 33000.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.46 4.46 35000.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GroEL/GroES IC50 = 16000.0 nM 4.8 Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Esche... 31047750
HSP60/HSP10 IC50 = 17000.0 nM 4.77 Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP... 31047750
GroEL/GroES IC50 = 18000.0 nM 4.75 Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Esch... 31047750
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 32000.0 nM 4.5 Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Phosphotyrosine protein phosphatase IC50 = 33000.0 nM 4.48 Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi... 31047750
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 35000.0 nM 4.46 Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 40000.0 nM 4.4 Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 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