Compound Detail

CHEMBL51579

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COC(=O)CCC(=O)Nc1cccc2c1C(=O)C(=O)c1ccccc1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL51579
Phase	Preclinical
Structure Type	MOL
InChI Key	IIEJKCICXMCYNS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

337.3

MW (Da)

2.62

ALogP

HBA

HBD

89.5

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor-type tyrosine-protein phosphatase C CHEMBL3243	IC50	6.4	5.865	400.0	2
T-cell CHEMBL614309	IC50	6.3	6.3	500.0	1
Tyrosine-protein phosphatase non-receptor type 13 CHEMBL2976	IC50	5.36	5.36	4400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor-type tyrosine-protein phosphatase C	IC50	=	400.0	nM	6.4	In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyros...	11356112
T-cell	IC50	=	500.0	nM	6.3	In vitro inhibition of human T-cell proliferation	11356112
Tyrosine-protein phosphatase non-receptor type 13	IC50	=	4400.0	nM	5.36	Inhibitory concentration against FAP-1 pNPP	11356112
Receptor-type tyrosine-protein phosphatase C	IC50	=	4700.0	nM	5.33	Inhibitory concentration against CD45 protein-tyrosine phosphatase using lck-10m...	11356112

PubMed	DOI	Target Context	# Activities
11356112	10.1021/jm000447i	Receptor-type tyrosine-protein phosphatase C	2
11356112	10.1021/jm000447i	T-cell	2
11356112	10.1021/jm000447i	Tyrosine-protein phosphatase non-receptor type 13	2
11356112	10.1021/jm000447i	Cathepsin B	1

Data from ChEMBL 36 via Core Engine