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Compound Detail

CHEMBL3947125

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O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4cccc5nonc45)ccc3o2)cc1)c1cccc2nonc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3947125
Phase Preclinical
Structure Type MOL
InChI Key VOBKFQRLPJVGGG-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

589.6
MW (Da)
4.17
ALogP
12
HBA
2
HBD
196.2
PSA (Ų)
0.27
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 C25H15N7O7S2
MW 589.57
Aromatic Rings 7
Heavy Atoms 41
NP-Likeness -1.46

Activity Summary

IC50 7 meas. best 5.06
EC50 2 meas. best 4.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 5.06 5.06 8800.0 1
GroEL/GroES
CHEMBL4106139
 IC50 4.5 4.5 32000.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.47 4.47 34000.0 1
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.4 4.4 40000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.35 4.295 45000.0 2
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.24 4.24 58000.0 1
HSP60/HSP10
CHEMBL4106131
 IC50 4.18 4.18 66000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphotyrosine protein phosphatase IC50 = 8800.0 nM 5.06 Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi... 31047750
GroEL/GroES IC50 = 32000.0 nM 4.5 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 27720295
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 34000.0 nM 4.47 Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 40000.0 nM 4.4 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 HEK293 cells assessed as reduction in cell viability after ... 27720295
NON-PROTEIN TARGET EC50 = 58000.0 nM 4.24 Cytotoxicity against human THLE3 cells assessed as reduction in cell viability a... 27720295
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 58000.0 nM 4.24 Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
HSP60/HSP10 IC50 = 66000.0 nM 4.18 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
31047750 10.1016/j.bmcl.2019.04.034 Mycobacterium tuberculosis 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

Data from ChEMBL 36 via Core Engine