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Compound Detail

CHEMBL3942054

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O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4cccc(Br)c4)ccc3o2)cc1)c1cccc(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3942054
Phase Preclinical
Structure Type MOL
InChI Key XGTSPHSPZZFHEX-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

663.4
MW (Da)
6.62
ALogP
6
HBA
2
HBD
118.4
PSA (Ų)
0.20
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 C25H17Br2N3O5S2
MW 663.37
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.41

Activity Summary

IC50 6 meas. best 6.1
EC50 3 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 6.1 6.1 790.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.1 4.7933 8000.0 3
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
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.85 4.85 14000.0 1
GroEL/GroES
CHEMBL4106139
 IC50 4.64 4.495 23000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphotyrosine protein phosphatase IC50 = 790.0 nM 6.1 Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi... 31047750
NON-PROTEIN TARGET EC50 = 8000.0 nM 5.1 Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 VSG 221 [... 27720295
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
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 14000.0 nM 4.85 Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
NON-PROTEIN TARGET EC50 = 21000.0 nM 4.68 Cytotoxicity against human THLE3 cells assessed as reduction in cell viability a... 27720295
GroEL/GroES IC50 = 23000.0 nM 4.64 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 27720295
NON-PROTEIN TARGET EC50 = 25000.0 nM 4.6 Cytotoxicity against HEK293 cells assessed as reduction in cell viability after ... 27720295
GroEL/GroES IC50 = 45000.0 nM 4.35 Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escheric... 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