Compound Detail

CHEMBL1078363

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Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1C(=O)NCC#N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1078363
Phase	Preclinical
Structure Type	MOL
InChI Key	HFNYDUGXJCRIRE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

428.5

MW (Da)

3.29

ALogP

HBA

HBD

103.2

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	7.19	7.19	65.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.69	5.69	2043.0	1
BaF3 CHEMBL614524	IC50	5.58	5.35	2631.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK2	IC50	=	65.0	nM	7.19	Inhibition of GST-tagged JAK2 kinase	19762238
NON-PROTEIN TARGET	IC50	=	2043.0	nM	5.69	Antiproliferative activity against IL-2-stimulated mouse CTLL-2 cells expressing...	19762238
BaF3	IC50	=	2631.0	nM	5.58	Antiproliferative activity against mouse BAF3 cells expressing TEL-JAK2 kinase a...	19762238
BaF3	IC50	=	7567.0	nM	5.12	Antiproliferative activity against mouse BAF3 cells expressing TEL-JAK3 kinase a...	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