Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3975456

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4cccs4)ccc3o2)cc1)c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3975456
Phase Preclinical
Structure Type MOL
InChI Key UDSIPCNTWHMWSU-UHFFFAOYSA-N
8
Targets
13
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

517.6
MW (Da)
5.22
ALogP
8
HBA
2
HBD
118.4
PSA (Ų)
0.31
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 C21H15N3O5S4
MW 517.64
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.73

Activity Summary

IC50 9 meas. best 5.34
EC50 4 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GroEL/GroES
CHEMBL4106139
 IC50 5.34 5.2567 4600.0 3
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 4.92 4.92 12000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.77 4.57 17000.0 3
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.51 4.51 31000.0 1
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.48 4.48 33000.0 1
Mycobacterium tuberculosis
CHEMBL360
 EC50 4.47 4.47 34000.0 1
HSP60/HSP10
CHEMBL4106131
 IC50 4.4 4.32 40000.0 2
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.39 4.39 41000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GroEL/GroES IC50 = 4600.0 nM 5.34 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 27720295
GroEL/GroES IC50 = 5500.0 nM 5.26 Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Esche... 31047750
GroEL/GroES IC50 = 6700.0 nM 5.17 Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escheric... 27720295
Phosphotyrosine protein phosphatase IC50 = 12000.0 nM 4.92 Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi... 31047750
NON-PROTEIN TARGET EC50 = 17000.0 nM 4.77 Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 VSG 221 [... 27720295
NON-PROTEIN TARGET EC50 = 26000.0 nM 4.58 Cytotoxicity against HEK293 cells assessed as reduction in cell viability after ... 27720295
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 31000.0 nM 4.51 Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 33000.0 nM 4.48 Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Mycobacterium tuberculosis EC50 = 34000.0 nM 4.47 Antitubercular activity against Mycobacterium tuberculosis H37Rv after 5 days 31047750
HSP60/HSP10 IC50 = 40000.0 nM 4.4 Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP... 31047750
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 41000.0 nM 4.39 Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
NON-PROTEIN TARGET EC50 = 44000.0 nM 4.36 Cytotoxicity against human THLE3 cells assessed as reduction in cell viability a... 27720295
HSP60/HSP10 IC50 = 57000.0 nM 4.24 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
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