Compound Detail

CHEMBL3969009

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CN(C(=O)CC#N)C1CCCN(c2ncnc3[nH]ccc23)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3969009
Phase	Preclinical
Structure Type	MOL
InChI Key	JEYFUWJVRMLTRZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

298.4

MW (Da)

1.30

ALogP

HBA

HBD

88.9

PSA (Å²)

0.92

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.26

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	9.26	9.26	0.6	2
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	6.52	6.52	300.0	1
T-cell CHEMBL614309	IC50	5.77	5.77	1700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK2	IC50	=	0.55	nM	9.26	Enzymatic Assay: JAK1/2/3 kinase assay are performed in vitro using Kit-Tyr 6 Pe...	-
Tyrosine-protein kinase JAK2	IC50	=	0.55	nM	9.26	Enzymatic Assay: JAK1/2/3 kinase assay are performed in vitro using Kit-Tyr 6 Pe...	-
Tyrosine-protein kinase JAK3	IC50	=	300.0	nM	6.52	Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected...	32511913
T-cell	IC50	=	1700.0	nM	5.77	Inhibition of IL2-induced human T cell proliferation preincubated for 30 mins fo...	32511913

PubMed	DOI	Target Context	# Activities
32511913	10.1021/acs.jmedchem.0c00450	Tyrosine-protein kinase JAK3	1
32511913	10.1021/acs.jmedchem.0c00450	Tyrosine-protein kinase Lck	1
32511913	10.1021/acs.jmedchem.0c00450	T-cell	1
32511913	10.1021/acs.jmedchem.0c00450	Unchecked	1

Data from ChEMBL 36 via Core Engine