Compound Detail

CHEMBL4176697

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O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1cccc(C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4176697
Phase	Preclinical
Structure Type	MOL
InChI Key	AKGPHACNOHCSEX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

614.0

MW (Da)

6.83

ALogP

HBA

HBD

118.4

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 5.3

EC50 1 meas. best 5.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Staphylococcus aureus CHEMBL352	EC50	5.96	5.96	1100.0	1
HSP60/HSP10 CHEMBL4106131	IC50	5.3	5.3	5000.0	1
GroEL/GroES CHEMBL4106139	IC50	5.17	5.065	6700.0	2
Phosphotyrosine protein phosphatase CHEMBL4295521	IC50	5.15	5.15	7100.0	1
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	4.89	4.89	13000.0	1
Tyrosine-protein phosphatase non-receptor type 5 CHEMBL2007628	IC50	4.8	4.8	16000.0	1
Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807	IC50	4.7	4.7	20000.0	1
Unchecked CHEMBL612545	IC50	4.37	4.37	43000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Staphylococcus aureus	EC50	=	1100.0	nM	5.96	Antibacterial activity against multidrug resistant Staphylococcus aureus ATCC BA...	30060666
HSP60/HSP10	IC50	=	5000.0	nM	5.3	Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia co...	30060666
GroEL/GroES	IC50	=	6700.0	nM	5.17	Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Esche...	30060666
Phosphotyrosine protein phosphatase	IC50	=	7100.0	nM	5.15	Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi...	31047750
GroEL/GroES	IC50	=	11000.0	nM	4.96	Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Esch...	30060666
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	13000.0	nM	4.89	Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pN...	31047750
Tyrosine-protein phosphatase non-receptor type 5	IC50	=	16000.0	nM	4.8	Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pN...	31047750
Tyrosine-protein phosphatase non-receptor type 2	IC50	=	20000.0	nM	4.7	Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pN...	31047750
Unchecked	IC50	=	43000.0	nM	4.37	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