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Compound Detail

CHEMBL3980253

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O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc5nsnc5c4)ccc3o2)cc1)c1ccc2nsnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3980253
Phase Preclinical
Structure Type MOL
InChI Key KNKNBKXGEGSPFV-UHFFFAOYSA-N
7
Targets
10
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 -1.48

Activity Summary

IC50 8 meas. best 5.77
EC50 2 meas. best 4.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GroEL/GroES
CHEMBL4106139
 IC50 5.77 5.6 1700.0 2
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 5.19 5.19 6400.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.1 5.1 8000.0 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 4.96 4.96 11000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.35 4.235 45000.0 2
HSP60/HSP10
CHEMBL4106131
 IC50 4.21 4.21 62000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GroEL/GroES IC50 = 1700.0 nM 5.77 Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escheric... 27720295
GroEL/GroES IC50 = 3700.0 nM 5.43 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 27720295
Phosphotyrosine protein phosphatase IC50 = 6400.0 nM 5.19 Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi... 31047750
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 8000.0 nM 5.1 Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 11000.0 nM 4.96 Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
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
NON-PROTEIN TARGET EC50 = 45000.0 nM 4.35 Cytotoxicity against human THLE3 cells assessed as reduction in cell viability a... 27720295
HSP60/HSP10 IC50 = 62000.0 nM 4.21 Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5a... 27720295
NON-PROTEIN TARGET EC50 = 76000.0 nM 4.12 Cytotoxicity against HEK293 cells assessed as reduction in cell viability after ... 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