Compound Detail

CHEMBL1079077

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CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1079077
Phase	Preclinical
Structure Type	MOL
InChI Key	DRZIYEHEFJCBRL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

425.5

MW (Da)

3.10

ALogP

HBA

HBD

96.5

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	8.4	8.4	4.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	6.46	6.46	351.0	1
BaF3 CHEMBL614524	IC50	6.4	5.9	396.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.31	6.31	489.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK2	IC50	=	4.0	nM	8.4	Inhibition of GST-tagged JAK2 kinase	19762238
Tyrosine-protein kinase JAK3	IC50	=	351.0	nM	6.46	Inhibition of GST-tagged JAK3 kinase	19762238
BaF3	IC50	=	396.0	nM	6.4	Antiproliferative activity against mouse BAF3 cells expressing TEL-JAK2 kinase a...	19762238
NON-PROTEIN TARGET	IC50	=	489.0	nM	6.31	Antiproliferative activity against IL-2-stimulated mouse CTLL-2 cells expressing...	19762238
BaF3	IC50	=	3945.0	nM	5.4	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