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Compound Detail

CHEMBL3986320

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O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(O)cc4)ccc3o2)cc1)c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3986320
Phase Preclinical
Structure Type MOL
InChI Key RQNGIDXZVIWXLT-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 -1.04

Activity Summary

IC50 11 meas. best 6.64
EC50 4 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GroEL/GroES
CHEMBL4106139
 IC50 6.64 6.54 230.0 3
HSP60/HSP10
CHEMBL4106131
 IC50 4.96 4.68 11000.0 3
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 4.92 4.92 12000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.68 4.4967 21000.0 3
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.57 4.57 27000.0 1
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.46 4.46 35000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.3 4.3 50000.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.12 4.12 75000.0 1
Mycobacterium tuberculosis
CHEMBL360
 EC50 4.03 4.03 94000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GroEL/GroES IC50 = 230.0 nM 6.64 Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Esche... 31047750
GroEL/GroES IC50 = 310.0 nM 6.51 Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escheric... 27720295
GroEL/GroES IC50 = 340.0 nM 6.47 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 27720295
HSP60/HSP10 IC50 = 11000.0 nM 4.96 Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5a... 27720295
Phosphotyrosine protein phosphatase IC50 = 12000.0 nM 4.92 Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi... 31047750
HSP60/HSP10 IC50 = 14000.0 nM 4.85 Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP... 31047750
NON-PROTEIN TARGET EC50 = 21000.0 nM 4.68 Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 VSG 221 [... 27720295
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 27000.0 nM 4.57 Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 35000.0 nM 4.46 Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
NON-PROTEIN TARGET EC50 = 38000.0 nM 4.42 Cytotoxicity against HEK293 cells assessed as reduction in cell viability after ... 27720295
NON-PROTEIN TARGET EC50 = 41000.0 nM 4.39 Cytotoxicity against human THLE3 cells assessed as reduction in cell viability a... 27720295
NON-PROTEIN TARGET IC50 = 50000.0 nM 4.3 Inhibition of pig heart native MDH reporter reaction after 20 to 40 mins by fluo... 27720295
HSP60/HSP10 IC50 = 59000.0 nM 4.23 Inhibition of human mitochondrial HSP60/HSP10-ATPase activity expressed in Esche... 27720295
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 75000.0 nM 4.12 Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Mycobacterium tuberculosis EC50 = 94000.0 nM 4.03 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