Compound Detail

CHEMBL4161583

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5ccc(Cl)s5)cc4)nc3c2)ccc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4161583
Phase	Preclinical
Structure Type	MOL
InChI Key	UCZZJUGLIGIMRC-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 8 meas. best 6.0

EC50 1 meas. best 6.01

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Staphylococcus aureus CHEMBL352	EC50	6.01	6.01	970.0	1
HSP60/HSP10 CHEMBL4106131	IC50	6.0	6.0	1000.0	1
GroEL/GroES CHEMBL4106139	IC50	6.0	5.98	1000.0	2
Phosphotyrosine protein phosphatase CHEMBL4295521	IC50	5.34	5.34	4600.0	1
Tyrosine-protein phosphatase non-receptor type 5 CHEMBL2007628	IC50	5.08	5.08	8400.0	1
Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807	IC50	5.05	5.05	8900.0	1
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	5.03	5.03	9400.0	1
Unchecked CHEMBL612545	IC50	4.43	4.43	37000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Staphylococcus aureus	EC50	=	970.0	nM	6.01	Antibacterial activity against multidrug resistant Staphylococcus aureus ATCC BA...	30060666
GroEL/GroES	IC50	=	1000.0	nM	6.0	Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Esch...	30060666
HSP60/HSP10	IC50	=	1000.0	nM	6.0	Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia co...	30060666
GroEL/GroES	IC50	=	1100.0	nM	5.96	Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Esche...	30060666
Phosphotyrosine protein phosphatase	IC50	=	4600.0	nM	5.34	Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi...	31047750
Tyrosine-protein phosphatase non-receptor type 5	IC50	=	8400.0	nM	5.08	Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pN...	31047750
Tyrosine-protein phosphatase non-receptor type 2	IC50	=	8900.0	nM	5.05	Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pN...	31047750
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	9400.0	nM	5.03	Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pN...	31047750
Unchecked	IC50	=	37000.0	nM	4.43	Inhibition of refolded MDH (unknown origin) preincubated with Escherichia coli G...	30060666

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