Compound Detail

CHEMBL5561163

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CC1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)CCN1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5561163
Phase	Preclinical
Structure Type	MOL
InChI Key	DNUGBODRUHPSOO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

329.4

MW (Da)

-0.21

ALogP

HBA

HBD

98.7

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807	IC50	8.3	8.03	5.0	2
Unchecked CHEMBL612545	IC50	6.56	6.45	276.0	2

Parameter	Value	Units	Species
AUC	1356.0	ng.hr.mL-1	Mus musculus
Cmax	0.392	ug.mL-1	Mus musculus
T1/2	1.25	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein phosphatase non-receptor type 2	IC50	=	5.0	nM	8.3	Inhibition of human PTPN2 using DiFMUP as substrate by fluorescence based phosph...	38604096
Tyrosine-protein phosphatase non-receptor type 2	IC50	=	17.4	nM	7.76	Inhibition of human PTPN2 using DiFMUP as substrate by fluorescence based phosph...	38604096
Unchecked	IC50	=	276.0	nM	6.56	Inhibition of PTPN2 in IFN-gamma induced mouse B16-F10 cells	38604096
Unchecked	IC50	=	455.0	nM	6.34	Inhibition of PTPN2 in IFN-gamma induced mouse B16-F10 cells	38604096

PubMed	DOI	Target Context	# Activities
38604096	10.1016/j.ejmech.2024.116390	ADMET	3
38604096	10.1016/j.ejmech.2024.116390	Tyrosine-protein phosphatase non-receptor type 2	2
38604096	10.1016/j.ejmech.2024.116390	Unchecked	2

Data from ChEMBL 36 via Core Engine