Compound Detail

CHEMBL4167333

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O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(Cl)s5)ccc4o3)cc2)ccc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4167333
Phase	Preclinical
Structure Type	MOL
InChI Key	FAENQDAISVUCOZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

625.5

MW (Da)

6.37

ALogP

HBA

HBD

161.5

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 5.82

EC50 1 meas. best 5.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
GroEL/GroES CHEMBL4106139	IC50	5.82	5.76	1500.0	2
Staphylococcus aureus CHEMBL352	EC50	5.77	5.77	1700.0	1
HSP60/HSP10 CHEMBL4106131	IC50	5.68	5.68	2100.0	1
Phosphotyrosine protein phosphatase CHEMBL4295521	IC50	5.4	5.4	4000.0	1
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	5.1	5.1	8000.0	1
Tyrosine-protein phosphatase non-receptor type 5 CHEMBL2007628	IC50	4.82	4.82	15000.0	1
Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807	IC50	4.75	4.75	18000.0	1
Unchecked CHEMBL612545	IC50	4.47	4.47	34000.0	1
Thiosulfate sulfurtransferase CHEMBL4295835	IC50	4.28	4.28	53000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
GroEL/GroES	IC50	=	1500.0	nM	5.82	Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Esche...	30060666
Staphylococcus aureus	EC50	=	1700.0	nM	5.77	Antibacterial activity against multidrug resistant Staphylococcus aureus ATCC BA...	30060666
GroEL/GroES	IC50	=	2000.0	nM	5.7	Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Esch...	30060666
HSP60/HSP10	IC50	=	2100.0	nM	5.68	Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia co...	30060666
Phosphotyrosine protein phosphatase	IC50	=	4000.0	nM	5.4	Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi...	31047750
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	8000.0	nM	5.1	Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pN...	31047750
Tyrosine-protein phosphatase non-receptor type 5	IC50	=	15000.0	nM	4.82	Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pN...	31047750
Tyrosine-protein phosphatase non-receptor type 2	IC50	=	18000.0	nM	4.75	Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pN...	31047750
Unchecked	IC50	=	34000.0	nM	4.47	Inhibition of refolded MDH (unknown origin) preincubated with Escherichia coli G...	30060666
Thiosulfate sulfurtransferase	IC50	=	53000.0	nM	4.28	Inhibition of refolded rhodanese (unknown origin) preincubated with Escherichia ...	30060666

PubMed	DOI	Target Context	# Activities
30060666	10.1021/acs.jmedchem.8b00989	Unchecked	3
30060666	10.1021/acs.jmedchem.8b00989	Staphylococcus aureus	2
30060666	10.1021/acs.jmedchem.8b00989	GroEL/GroES	2
30060666	10.1021/acs.jmedchem.8b00989	HSP60/HSP10	1
30060666	10.1021/acs.jmedchem.8b00989	Thiosulfate sulfurtransferase	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