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Compound Detail

CHEMBL3910488

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O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccccc4O)ccc3o2)cc1)c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3910488
Phase Preclinical
Structure Type MOL
InChI Key MQSXHBAZDADJCA-UHFFFAOYSA-N
8
Targets
15
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

537.6
MW (Da)
4.51
ALogP
8
HBA
4
HBD
158.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H19N3O7S2
MW 537.58
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.11

Activity Summary

IC50 11 meas. best 5.64
EC50 4 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 5.64 5.64 2300.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.3 4.9233 5000.0 3
GroEL/GroES
CHEMBL4106139
 IC50 5.12 4.89 7500.0 3
HSP60/HSP10
CHEMBL4106131
 IC50 4.89 4.7067 13000.0 3
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.64 4.64 23000.0 1
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.6 4.6 25000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.48 4.48 33000.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.41 4.41 39000.0 1
Mycobacterium tuberculosis
CHEMBL360
 EC50 4.2 4.2 63000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphotyrosine protein phosphatase IC50 = 2300.0 nM 5.64 Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi... 31047750
NON-PROTEIN TARGET EC50 = 5000.0 nM 5.3 Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 VSG 221 [... 27720295
GroEL/GroES IC50 = 7500.0 nM 5.12 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 27720295
GroEL/GroES IC50 = 7700.0 nM 5.11 Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Esche... 31047750
HSP60/HSP10 IC50 = 13000.0 nM 4.89 Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5a... 27720295
NON-PROTEIN TARGET EC50 = 18000.0 nM 4.75 Cytotoxicity against HEK293 cells assessed as reduction in cell viability after ... 27720295
HSP60/HSP10 IC50 = 18000.0 nM 4.75 Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP... 31047750
NON-PROTEIN TARGET EC50 = 19000.0 nM 4.72 Cytotoxicity against human THLE3 cells assessed as reduction in cell viability a... 27720295
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 23000.0 nM 4.64 Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 25000.0 nM 4.6 Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
HSP60/HSP10 IC50 = 33000.0 nM 4.48 Inhibition of human mitochondrial HSP60/HSP10-ATPase activity expressed in Esche... 27720295
NON-PROTEIN TARGET IC50 = 33000.0 nM 4.48 Inhibition of pig heart native MDH reporter reaction after 20 to 40 mins by fluo... 27720295
GroEL/GroES IC50 = 36000.0 nM 4.44 Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escheric... 27720295
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 39000.0 nM 4.41 Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Mycobacterium tuberculosis EC50 = 63000.0 nM 4.2 Antitubercular activity against Mycobacterium tuberculosis H37Rv after 5 days 31047750

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
31047750 10.1016/j.bmcl.2019.04.034 Unchecked 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 GroEL/GroES 1
31047750 10.1016/j.bmcl.2019.04.034 HSP60/HSP10 1

Data from ChEMBL 36 via Core Engine