Compound Detail

CHEMBL3116050

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C[C@H](Nc1nc(Nc2cn(C)cn2)c2cc[nH]c2n1)c1ncc(F)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3116050
Phase	Preclinical
Structure Type	MOL
InChI Key	QHXBWJSQXSYAGG-VIFPVBQESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

353.4

MW (Da)

2.54

ALogP

HBA

HBD

109.2

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H16FN9
MW	353.37
Aromatic Rings	4
Heavy Atoms	26
NP-Likeness	-1.12

Activity Summary

IC50 24 meas. best 8.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	8.7	7.9475	2.0	4
Casein kinase II subunit alpha' CHEMBL4070	IC50	8.57	8.57	2.7	1
Tyrosine-protein kinase JAK2 CHEMBL1649049	IC50	7.92	7.92	12.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.66	7.66	22.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	7.6	7.6	25.0	1
Tyrosine-protein kinase Fgr CHEMBL4454	IC50	7.48	7.48	33.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	7.46	7.06	35.0	2
High affinity nerve growth factor receptor CHEMBL2815	IC50	7.46	7.46	35.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	7.4	7.4	40.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.35	7.35	45.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	7.34	7.34	46.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	7.3	7.3	50.0	1
ALK tyrosine kinase receptor CHEMBL4247	IC50	7.3	7.3	50.0	1
Aurora kinase A CHEMBL4722	IC50	7.24	7.24	58.0	1
LIM domain kinase 1 CHEMBL3836	IC50	7.2	7.2	63.0	1
Serine/threonine-protein kinase SIK1 CHEMBL6082	IC50	6.72	6.72	190.0	1
Protein kinase C zeta type CHEMBL3438	IC50	6.7	6.7	200.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL2321619	IC50	6.62	6.62	240.0	1
Tyrosine-protein kinase JAK1 CHEMBL2968	IC50	6.58	6.58	260.0	1
Tyrosine-protein kinase JAK3 CHEMBL5250	IC50	5.7	5.7	2000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	15901.65	ng.hr.mL-1	Canis lupus familiaris
CL	2.07	mL.min-1.kg-1	Canis lupus familiaris
CL	36.0	mL.min-1.kg-1	Rattus norvegicus
F	64.0	%	Canis lupus familiaris
F	64.0	%	Rattus norvegicus
T1/2	12.4	hr	Canis lupus familiaris
T1/2	7.6	hr	Canis lupus familiaris
T1/2	1.6	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK2	IC50	=	2.0	nM	8.7	Inhibition of Jak2 V617F mutant in human UKE1 cells assessed as inhibition of ST...	24359159
Casein kinase II subunit alpha'	IC50	=	2.7	nM	8.57	Inhibition of human CK2alpha2	24359159
Tyrosine-protein kinase JAK2	IC50	=	5.0	nM	8.3	Inhibition of Jak2 V617F mutant in human UKE1 cells assessed as inhibition of ST...	24359159
Tyrosine-protein kinase JAK2	IC50	=	12.0	nM	7.92	Inhibition of Jak2 in mouse BA/F3 cells expressing TEL-Jak2 assessed as inhibiti...	24359159
Vascular endothelial growth factor receptor 2	IC50	=	22.0	nM	7.66	Inhibition of human KDR	24359159
Tyrosine-protein kinase ABL1	IC50	=	25.0	nM	7.6	Inhibition of human Abl	24359159
Tyrosine-protein kinase JAK2	IC50	=	30.0	nM	7.52	Inhibition of Jak2 V617F mutant in human SET2 cells assessed as inhibition of ST...	24359159
Tyrosine-protein kinase Fgr	IC50	=	33.0	nM	7.48	Inhibition of human Fgr	24359159
High affinity nerve growth factor receptor	IC50	=	35.0	nM	7.46	Inhibition of human TrkA	24359159
Tyrosine-protein kinase JAK3	IC50	=	35.0	nM	7.46	Inhibition of human JAK3	24359159
Vascular endothelial growth factor receptor 3	IC50	=	40.0	nM	7.4	Inhibition of human Flt4	24359159
Receptor-type tyrosine-protein kinase FLT3	IC50	=	45.0	nM	7.35	Inhibition of human Flt3	24359159
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	46.0	nM	7.34	Inhibition of human Ret	24359159
Fibroblast growth factor receptor 1	IC50	=	50.0	nM	7.3	Inhibition of human FGFR1	24359159
ALK tyrosine kinase receptor	IC50	=	50.0	nM	7.3	Inhibition of human ALK	24359159
Tyrosine-protein kinase JAK2	IC50	=	54.0	nM	7.27	Inhibition of Jak2 V617F mutant in human SET2 cells assessed as inhibition of ST...	24359159
Aurora kinase A	IC50	=	58.0	nM	7.24	Inhibition of human aurora A kinase	24359159
LIM domain kinase 1	IC50	=	63.0	nM	7.2	Inhibition of human LIMK1	24359159
Serine/threonine-protein kinase SIK1	IC50	=	190.0	nM	6.72	Inhibition of human SIK	24359159
Protein kinase C zeta type	IC50	=	200.0	nM	6.7	Inhibition of human PKCzeta	24359159

Literature References

PubMed	DOI	Target Context	# Activities
24359159	10.1021/jm401546n	Unchecked	15
24359159	10.1021/jm401546n	NON-PROTEIN TARGET	9
24359159	10.1021/jm401546n	Tyrosine-protein kinase JAK2	9
24359159	10.1021/jm401546n	Mus musculus	9
24359159	10.1021/jm401546n	Canis familiaris	6
24359159	10.1021/jm401546n	Tyrosine-protein kinase JAK1	4
24359159	10.1021/jm401546n	Tyrosine-protein kinase JAK3	4
24359159	10.1021/jm401546n	Rattus norvegicus	4
24359159	10.1021/jm401546n	Non-receptor tyrosine-protein kinase TYK2	2
24359159	10.1021/jm401546n	Casein kinase II subunit alpha	1
24359159	10.1021/jm401546n	Protein kinase C zeta type	1
24359159	10.1021/jm401546n	Serine/threonine-protein kinase SIK1	1
24359159	10.1021/jm401546n	LIM domain kinase 1	1
24359159	10.1021/jm401546n	Aurora kinase A	1
24359159	10.1021/jm401546n	Fibroblast growth factor receptor 1	1
24359159	10.1021/jm401546n	ALK tyrosine kinase receptor	1
24359159	10.1021/jm401546n	Proto-oncogene tyrosine-protein kinase receptor Ret	1
24359159	10.1021/jm401546n	Receptor-type tyrosine-protein kinase FLT3	1
24359159	10.1021/jm401546n	Vascular endothelial growth factor receptor 3	1
24359159	10.1021/jm401546n	High affinity nerve growth factor receptor	1

Data from ChEMBL 36 via Core Engine