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Compound Detail

CHEMBL3924724

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O=c1ccc2cc(S(=O)(=O)Nc3ccc(-c4nc5cc(NS(=O)(=O)c6ccc7oc(=O)ccc7c6)ccc5o4)cc3)ccc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3924724
Phase Preclinical
Structure Type MOL
InChI Key MMVGIVQETRTPBS-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

641.6
MW (Da)
5.31
ALogP
10
HBA
2
HBD
178.8
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 C31H19N3O9S2
MW 641.64
Aromatic Rings 7
Heavy Atoms 45
NP-Likeness -0.96

Activity Summary

IC50 8 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.2 5.2 6300.0 1
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 5.06 5.06 8700.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 5.04 5.04 9100.0 1
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.77 4.77 17000.0 1
GroEL/GroES
CHEMBL4106139
 IC50 4.75 4.415 18000.0 2
HSP60/HSP10
CHEMBL4106131
 IC50 4.16 4.16 70000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 6300.0 nM 5.2 Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Phosphotyrosine protein phosphatase IC50 = 8700.0 nM 5.06 Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi... 31047750
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 9100.0 nM 5.04 Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 17000.0 nM 4.77 Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
GroEL/GroES IC50 = 18000.0 nM 4.75 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 27720295
HSP60/HSP10 IC50 = 70000.0 nM 4.16 Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5a... 27720295
GroEL/GroES IC50 = 83000.0 nM 4.08 Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escheric... 27720295

Literature References

PubMed DOI Target Context # Activities
27720295 10.1016/j.bmcl.2016.09.051 NON-PROTEIN TARGET 4
27720295 10.1016/j.bmcl.2016.09.051 GroEL/GroES 2
27720295 10.1016/j.bmcl.2016.09.051 HSP60/HSP10 2
30060666 10.1021/acs.jmedchem.8b00989 Klebsiella pneumoniae 1
30060666 10.1021/acs.jmedchem.8b00989 Acinetobacter baumannii 1
30060666 10.1021/acs.jmedchem.8b00989 Pseudomonas aeruginosa 1
30060666 10.1021/acs.jmedchem.8b00989 Enterobacter cloacae 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