Compound Detail

CHEMBL3658868

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CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](CS(=O)(=O)c2cc(C#N)ccn2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3658868
Phase	Preclinical
Structure Type	MOL
InChI Key	ISQGUVXYSCPBBI-OKILXGFUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

382.4

MW (Da)

1.91

ALogP

HBA

HBD

115.6

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	8.22	8.22	6.0	2
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	6.38	6.38	418.0	2
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	6.25	6.25	569.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK1	IC50	=	6.0	nM	8.22	Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re...	-
Tyrosine-protein kinase JAK1	IC50	=	6.0	nM	8.22	Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p...	-
Non-receptor tyrosine-protein kinase TYK2	IC50	=	418.0	nM	6.38	Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re...	-
Non-receptor tyrosine-protein kinase TYK2	IC50	=	418.0	nM	6.38	Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p...	-
Tyrosine-protein kinase JAK2	IC50	=	569.0	nM	6.25	Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re...	-
Tyrosine-protein kinase JAK2	IC50	=	569.0	nM	6.25	Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p...	-

Data from ChEMBL 36 via Core Engine