Compound Detail

CHEMBL1078933

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CCN1CCN(Cc2ccc(Nc3nccc(-c4ccc(C(=O)NCC#N)cc4)n3)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1078933
Phase	Preclinical
Structure Type	MOL
InChI Key	HBTCPVXXBIMFAT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

455.6

MW (Da)

3.28

ALogP

HBA

HBD

97.2

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	7.33	7.33	47.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	6.82	6.82	152.0	1
BaF3 CHEMBL614524	IC50	6.37	6.14	423.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.73	5.73	1852.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK2	IC50	=	47.0	nM	7.33	Inhibition of GST-tagged JAK2 kinase	19762238
Tyrosine-protein kinase JAK3	IC50	=	152.0	nM	6.82	Inhibition of GST-tagged JAK3 kinase	19762238
BaF3	IC50	=	423.0	nM	6.37	Antiproliferative activity against mouse BAF3 cells expressing TEL-JAK2 kinase a...	19762238
BaF3	IC50	=	1230.0	nM	5.91	Antiproliferative activity against mouse BAF3 cells expressing TEL-JAK3 kinase a...	19762238
NON-PROTEIN TARGET	IC50	=	1852.0	nM	5.73	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