Compound Detail

CHEMBL2325898

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N#C[C@H]1CCN(C(=O)[C@H](NC(=O)c2c[nH]c3ncc(C4CC4)nc23)C2CC2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2325898
Phase	Preclinical
Structure Type	MOL
InChI Key	WRLLXWRAXRGFBQ-BDJLRTHQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

378.4

MW (Da)

1.72

ALogP

HBA

HBD

114.8

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H22N6O2
MW	378.44
Aromatic Rings	2
Heavy Atoms	28
NP-Likeness	-1.10

Activity Summary

IC50 13 meas. best 9.36

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	9.36	9.36	0.4	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	9.3	7.895	0.5	2
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	9.23	9.23	0.6	1
JAK3/JAK1 CHEMBL3038491	IC50	7.55	6.745	28.0	2
JAK2/JAK1 CHEMBL3038492	IC50	6.99	6.99	102.0	1
Tyrosine-protein kinase JAK1/JAK2 CHEMBL3885649	IC50	6.96	6.96	110.0	1
Tyrosine-protein kinase JAK1/JAK3 CHEMBL3885650	IC50	6.85	6.85	140.0	1
JAK1/JAK2/TYK2 CHEMBL3301390	IC50	6.76	6.675	175.0	2
Tyrosine-protein kinase JAK2 CHEMBL1649049	IC50	6.07	6.07	850.0	1
TYK2/JAK1/JAK2 CHEMBL3885642	IC50	5.7	5.7	2010.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK3	IC50	=	0.44	nM	9.36	Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEY...	23214979
Tyrosine-protein kinase JAK2	IC50	=	0.5	nM	9.3	Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEY...	23214979
Tyrosine-protein kinase JAK1	IC50	=	0.59	nM	9.23	Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEY...	23214979
JAK3/JAK1	IC50	=	28.0	nM	7.55	Inhibition of JAK3/JAK1 in human PBMC expressing CD3 assessed as inhibition of I...	23214979
JAK2/JAK1	IC50	=	102.0	nM	6.99	Inhibition of JAK2/JAK1 in human PBMC expressing CD14 assessed as inhibition of ...	23214979
Tyrosine-protein kinase JAK1/JAK2	IC50	=	110.0	nM	6.96	Inhibition of JAK2/JAK1 in C57BL/6 mouse whole blood assessed as inhibition of I...	23214979
Tyrosine-protein kinase JAK1/JAK3	IC50	=	140.0	nM	6.85	Inhibition of JAK3/JAK1 in C57BL/6 mouse whole blood assessed as inhibition of I...	23214979
JAK1/JAK2/TYK2	IC50	=	175.0	nM	6.76	Inhibition of JAK1/JAK2/TYK2 in human PBMC expressing CD14 assessed as inhibitio...	23214979
JAK1/JAK2/TYK2	IC50	=	255.0	nM	6.59	Inhibition of JAK1/JAK2/TYK2 in human PBMC expressing CD3 assessed as inhibition...	23214979
Tyrosine-protein kinase JAK2	IC50	=	321.0	nM	6.49	Inhibition of JAK2 in human PBMC expressing CD14 assessed as inhibition of GM-CS...	23214979
Tyrosine-protein kinase JAK2	IC50	=	850.0	nM	6.07	Inhibition of JAK2 in C57BL/6 mouse whole blood assessed as inhibition of GM-CSF...	23214979
JAK3/JAK1	IC50	=	1150.0	nM	5.94	Inhibition of JAK3/JAK1 in human whole blood expressing CD13 assessed as inhibit...	23214979
TYK2/JAK1/JAK2	IC50	=	2010.0	nM	5.7	Inhibition of JAK1/JAK2/TYK2 in C57BL/6 mouse whole blood assessed as inhibition...	23214979

Literature References

PubMed	DOI	Target Context	# Activities
23214979	10.1021/jm301646k	Tyrosine-protein kinase JAK2	3
23214979	10.1021/jm301646k	JAK1/JAK2/TYK2	2
23214979	10.1021/jm301646k	JAK3/JAK1	2
23214979	10.1021/jm301646k	TYK2/JAK1/JAK2	1
23214979	10.1021/jm301646k	Tyrosine-protein kinase JAK1/JAK2	1
23214979	10.1021/jm301646k	Tyrosine-protein kinase JAK1/JAK3	1
23214979	10.1021/jm301646k	JAK2/JAK1	1
23214979	10.1021/jm301646k	Tyrosine-protein kinase JAK1	1
23214979	10.1021/jm301646k	Tyrosine-protein kinase JAK3	1

Data from ChEMBL 36 via Core Engine