Compound Detail

CHEMBL1079121

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N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1079121
Phase	Preclinical
Structure Type	MOL
InChI Key	SDEDLQGWJHWNGN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

482.5

MW (Da)

4.00

ALogP

HBA

HBD

103.2

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	6.43	6.43	374.0	1
BaF3 CHEMBL614524	IC50	5.91	5.84	1237.0	2
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	5.7	5.7	2020.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.4	5.4	3993.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK2	IC50	=	374.0	nM	6.43	Inhibition of GST-tagged JAK2 kinase	19762238
BaF3	IC50	=	1237.0	nM	5.91	Antiproliferative activity against mouse BAF3 cells expressing TEL-JAK2 kinase a...	19762238
BaF3	IC50	=	1709.0	nM	5.77	Antiproliferative activity against mouse BAF3 cells expressing TEL-JAK3 kinase a...	19762238
Tyrosine-protein kinase JAK3	IC50	=	2020.0	nM	5.7	Inhibition of GST-tagged JAK3 kinase	19762238
NON-PROTEIN TARGET	IC50	=	3993.0	nM	5.4	Antiproliferative activity against IL-2-stimulated mouse CTLL-2 cells expressing...	19762238

PubMed	DOI	Target Context	# Activities
19762238	10.1016/j.bmcl.2009.08.071	BaF3	2
19762238	10.1016/j.bmcl.2009.08.071	Tyrosine-protein kinase JAK2	1
19762238	10.1016/j.bmcl.2009.08.071	Tyrosine-protein kinase JAK3	1
19762238	10.1016/j.bmcl.2009.08.071	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine