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Compound Detail

CHEMBL3912547

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O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4cccc5nsnc45)ccc3o2)cc1)c1cccc2nsnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3912547
Phase Preclinical
Structure Type MOL
InChI Key TWXHOSPGOFLPKU-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

621.7
MW (Da)
5.11
ALogP
12
HBA
2
HBD
169.9
PSA (Ų)
0.24
QED
3
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H15N7O5S4
MW 621.71
Aromatic Rings 7
Heavy Atoms 41
NP-Likeness -1.54

Activity Summary

IC50 8 meas. best 5.16
EC50 1 meas. best 4.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 5.16 5.16 7000.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.0 5.0 10000.0 1
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.77 4.77 17000.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.77 4.77 17000.0 1
GroEL/GroES
CHEMBL4106139
 IC50 4.66 4.66 22000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.28 4.28 52000.0 1
HSP60/HSP10
CHEMBL4106131
 IC50 4.01 4.01 98000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphotyrosine protein phosphatase IC50 = 7000.0 nM 5.16 Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi... 31047750
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 10000.0 nM 5.0 Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 17000.0 nM 4.77 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 = 22000.0 nM 4.66 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 27720295
NON-PROTEIN TARGET EC50 = 52000.0 nM 4.28 Cytotoxicity against HEK293 cells assessed as reduction in cell viability after ... 27720295
HSP60/HSP10 IC50 = 98000.0 nM 4.01 Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5a... 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