Compound Detail

CHEMBL5562964

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CN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5562964
Phase	Preclinical
Structure Type	MOL
InChI Key	CSZWJINLHGTHRJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

329.4

MW (Da)

-0.26

ALogP

HBA

HBD

90.0

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 8.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807	IC50	8.35	8.35	4.5	1
Unchecked CHEMBL612545	IC50	6.34	6.34	461.0	1

Parameter	Value	Units	Species
AUC	1491.0	ng.hr.mL-1	Mus musculus
AUC	7978.0	ng.hr.mL-1	Mus musculus
Cmax	3.2	ug.mL-1	Mus musculus
Cmax	2.294	ug.mL-1	Mus musculus
Fu	0.998	-	Homo sapiens
Fu	0.852	-	Mus musculus
Fu	0.874	-	Rattus norvegicus
T1/2	0.9	hr	Mus musculus
T1/2	2.22	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein phosphatase non-receptor type 2	IC50	=	4.5	nM	8.35	Inhibition of human PTPN2 using DiFMUP as substrate by fluorescence based phosph...	38604096
Unchecked	IC50	=	461.0	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	10
38604096	10.1016/j.ejmech.2024.116390	Tyrosine-protein phosphatase non-receptor type 2	1
38604096	10.1016/j.ejmech.2024.116390	Unchecked	1

Data from ChEMBL 36 via Core Engine