Compound Detail

CHEMBL393606

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O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(Oc4ccccc4)cc3)C2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL393606
Phase	Preclinical
Structure Type	MOL
InChI Key	MAKLPSKEADWFJA-STZFKDTASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

431.5

MW (Da)

5.41

ALogP

HBA

HBD

83.9

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Low molecular weight phosphotyrosine protein phosphatase CHEMBL4903	IC50	6.05	5.47	900.0	2
Unchecked CHEMBL612545	IC50	6.0	6.0	1000.0	1
Receptor-type tyrosine-protein phosphatase beta CHEMBL2706	IC50	5.96	5.96	1100.0	1
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	5.55	5.55	2800.0	1
Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807	IC50	5.55	5.55	2800.0	1
Receptor-type tyrosine-protein phosphatase F CHEMBL3521	IC50	4.61	4.61	24600.0	1
Low molecular weight phosphotyrosine protein phosphatase CHEMBL5397	IC50	4.47	4.47	34000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Low molecular weight phosphotyrosine protein phosphatase	IC50	=	900.0	nM	6.05	Inhibition of human low molecular weight Protein-tyrosine phosphatase IF1	17543532
Unchecked	IC50	=	1000.0	nM	6.0	Inhibition of Yersinia Tyrosine-protein phosphatase yopH	17543532
Receptor-type tyrosine-protein phosphatase beta	IC50	=	1100.0	nM	5.96	Inhibition of human protein-tyrosine phosphatase beta	17543532
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	2800.0	nM	5.55	Inhibition of human protein-tyrosine phosphatase 1B	17543532
Tyrosine-protein phosphatase non-receptor type 2	IC50	=	2800.0	nM	5.55	Inhibition of human T cell protein-tyrosine phosphatase	17543532
Low molecular weight phosphotyrosine protein phosphatase	IC50	=	13000.0	nM	4.89	Inhibition of human low molecular weight Protein-tyrosine phosphatase IF2	17543532
Receptor-type tyrosine-protein phosphatase F	IC50	=	24600.0	nM	4.61	Inhibition of human leukocyte antigen related protein-tyrosine phosphatase	17543532
Low molecular weight phosphotyrosine protein phosphatase	IC50	=	34000.0	nM	4.47	Inhibition of Saccharomyces cerevisiae low molecular weight Protein-tyrosine pho...	17543532

PubMed	DOI	Target Context	# Activities
17543532	10.1016/j.bmc.2007.05.027	Low molecular weight phosphotyrosine protein phosphatase	3
17543532	10.1016/j.bmc.2007.05.027	Tyrosine-protein phosphatase non-receptor type 1	1
17543532	10.1016/j.bmc.2007.05.027	Tyrosine-protein phosphatase non-receptor type 2	1
17543532	10.1016/j.bmc.2007.05.027	Receptor-type tyrosine-protein phosphatase F	1
17543532	10.1016/j.bmc.2007.05.027	Receptor-type tyrosine-protein phosphatase beta	1
17543532	10.1016/j.bmc.2007.05.027	Unchecked	1

Data from ChEMBL 36 via Core Engine