Compound Detail

CHEMBL5188882

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C[C@@H]1CCCC[C@@H]1n1c(-c2ccc(/C=C(\C#N)C(=O)N(C)C)o2)nc2cnc3[nH]ccc3c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5188882
Phase	Preclinical
Structure Type	MOL
InChI Key	LVVYJCDRPPCFEQ-LXKDNNOJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

442.5

MW (Da)

4.92

ALogP

HBA

HBD

103.7

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H26N6O2
MW	442.52
Aromatic Rings	4
Heavy Atoms	33
NP-Likeness	-0.81

Activity Summary

IC50 6 meas. best 9.81

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	9.81	8.45	0.2	3
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	7.19	7.19	64.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	6.57	6.57	270.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	6.05	6.05	898.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK3	IC50	=	0.154	nM	9.81	Inhibition of JAK3 (unknown origin) in presence of ATP by radiometric assay	27840070
Tyrosine-protein kinase JAK3	IC50	=	17.0	nM	7.77	Inhibition of His/TEV-cleavable tagged recombinant JAK3 kinase domain (781 to 11...	36561076
Tyrosine-protein kinase JAK3	IC50	=	17.0	nM	7.77	Inhibition of human His-tagged/TEV fused recombinant JAK3 kinase domain (781 to ...	27840070
Tyrosine-protein kinase JAK1	IC50	=	64.0	nM	7.19	Inhibition of JAK1 (unknown origin) in presence of ATP by radiometric assay	27840070
Tyrosine-protein kinase JAK2	IC50	=	270.0	nM	6.57	Inhibition of JAK2 (unknown origin) in presence of ATP by radiometric assay	27840070
Non-receptor tyrosine-protein kinase TYK2	IC50	=	898.0	nM	6.05	Inhibition of TYK2 (unknown origin) in presence of ATP by radiometric assay	27840070

Literature References

PubMed	DOI	Target Context	# Activities
27840070	10.1016/j.chembiol.2016.10.008	Unchecked	25
27840070	10.1016/j.chembiol.2016.10.008	Proto-oncogene tyrosine-protein kinase receptor Ret	20
27840070	10.1016/j.chembiol.2016.10.008	Mast/stem cell growth factor receptor Kit	20
27840070	10.1016/j.chembiol.2016.10.008	Hepatocyte growth factor receptor	20
27840070	10.1016/j.chembiol.2016.10.008	Tyrosine-protein kinase ABL1	18
27840070	10.1016/j.chembiol.2016.10.008	Epidermal growth factor receptor	17
27840070	10.1016/j.chembiol.2016.10.008	ALK tyrosine kinase receptor	12
27840070	10.1016/j.chembiol.2016.10.008	Platelet-derived growth factor receptor alpha	8
27840070	10.1016/j.chembiol.2016.10.008	Leucine-rich repeat serine/threonine-protein kinase 2	8
27840070	10.1016/j.chembiol.2016.10.008	Fibroblast growth factor receptor 3	8
27840070	10.1016/j.chembiol.2016.10.008	Receptor-type tyrosine-protein kinase FLT3	6
27840070	10.1016/j.chembiol.2016.10.008	Discoidin domain-containing receptor 2	6
27840070	10.1016/j.chembiol.2016.10.008	Cyclin-dependent kinase 5/CDK5 activator 1	4
27840070	10.1016/j.chembiol.2016.10.008	Serine/threonine-protein kinase B-raf	4
27840070	10.1016/j.chembiol.2016.10.008	NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor)	4
27840070	10.1016/j.chembiol.2016.10.008	Serine/threonine-protein kinase N1	4
27840070	10.1016/j.chembiol.2016.10.008	Protein kinase C zeta type	4
27840070	10.1016/j.chembiol.2016.10.008	Fibroblast growth factor receptor 1	4
27840070	10.1016/j.chembiol.2016.10.008	Protein kinase C beta type	4
27840070	10.1016/j.chembiol.2016.10.008	Tyrosine-protein kinase JAK3	4

Data from ChEMBL 36 via Core Engine