Compound Detail

CHEMBL5953308

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CCN1CCN([C@H](C)C(=O)Nc2cccc3c(-c4nc(Nc5cn(C)nc5OC)ncc4C)c[nH]c23)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5953308
Phase	Preclinical
Structure Type	MOL
InChI Key	XIIWOYZDVNCFNA-GOSISDBHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

517.6

MW (Da)

3.38

ALogP

HBA

HBD

116.2

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 8 meas. best 7.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	7.72	7.72	19.0	4
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	5.21	5.21	6240.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK1	IC50	=	19.0	nM	7.72	JAK Enzymatic Assay: Enzyme inhibition studies were performed using recombinant ...	-
Tyrosine-protein kinase JAK1	IC50	=	19.0	nM	7.72	Enzyme Inhibition Studies: Enzyme inhibition studies were performed using recomb...	-
Tyrosine-protein kinase JAK1	IC50	=	19.0	nM	7.72	Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin...	-
Tyrosine-protein kinase JAK1	IC50	=	19.0	nM	7.72	Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin...	-
Tyrosine-protein kinase JAK2	IC50	=	6240.0	nM	5.21	JAK Enzymatic Assay: Enzyme inhibition studies were performed using recombinant ...	-
Tyrosine-protein kinase JAK2	IC50	=	6240.0	nM	5.21	Enzyme Inhibition Studies: Enzyme inhibition studies were performed using recomb...	-
Tyrosine-protein kinase JAK2	IC50	=	6240.0	nM	5.21	Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin...	-
Tyrosine-protein kinase JAK2	IC50	=	6240.0	nM	5.21	Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin...	-

Data from ChEMBL 36 via Core Engine