Compound Detail

CHEMBL3401978

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O=c1[nH]c(=O)n(C[C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3401978
Phase	Preclinical
Structure Type	MOL
InChI Key	DMGXNXJIKAWOHP-JJIXEQETSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

469.4

MW (Da)

2.66

ALogP

HBA

HBD

134.5

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H21F2N7O3
MW	469.45
Aromatic Rings	4
Heavy Atoms	34
NP-Likeness	-0.59

Activity Summary

Ki 8 meas. best 7.64

EC50 1 meas. best 7.44

IC50 1 meas. best 7.32

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glycogen synthase kinase-3 CHEMBL2095188	Ki	7.64	7.64	23.0	1
Influenza A virus CHEMBL613740	EC50	7.44	7.44	36.0	1
Influenza A virus CHEMBL613740	IC50	7.32	7.32	48.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Ki	6.75	6.75	180.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.68	6.68	210.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.57	6.57	270.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Ki	6.2	6.2	630.0	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	Ki	5.96	5.96	1100.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Ki	5.82	5.82	1500.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	Ki	5.7	5.7	2000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glycogen synthase kinase-3	Ki	=	23.0	nM	7.64	Inhibition of GSK3 (unknown origin)	25827523
Influenza A virus	EC50	=	36.0	nM	7.44	Antiviral activity against influenza A virus A/PR/8/34 strain incubated with MDC...	25827523
Influenza A virus	IC50	=	48.0	nM	7.32	Antiviral activity against Influenza A virus A/PR/8/34 strain incubated with MDC...	25827523
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Ki	=	180.0	nM	6.75	Inhibition of PI3Kdelta (unknown origin)	25827523
Receptor-type tyrosine-protein kinase FLT3	Ki	=	210.0	nM	6.68	Inhibition of FLT3 (unknown origin)	25827523
Tyrosine-protein kinase JAK2	Ki	=	270.0	nM	6.57	Inhibition of JAK2 (unknown origin)	25827523
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Ki	=	630.0	nM	6.2	Inhibition of PI3Kgamma (unknown origin)	25827523
Serine/threonine-protein kinase PLK1	Ki	=	1100.0	nM	5.96	Inhibition of PLK (unknown origin)	25827523
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Ki	=	1500.0	nM	5.82	Inhibition of PI3Kalpha (unknown origin)	25827523
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	Ki	=	2000.0	nM	5.7	Inhibition of PI3Kbeta (unknown origin)	25827523

Literature References

PubMed	DOI	Target Context	# Activities
25827523	10.1016/j.bmcl.2015.03.013	Influenza A virus	3
25827523	10.1016/j.bmcl.2015.03.013	cAMP-dependent protein kinase catalytic subunit alpha	1
25827523	10.1016/j.bmcl.2015.03.013	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
25827523	10.1016/j.bmcl.2015.03.013	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
25827523	10.1016/j.bmcl.2015.03.013	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
25827523	10.1016/j.bmcl.2015.03.013	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
25827523	10.1016/j.bmcl.2015.03.013	Hepatocyte growth factor receptor	1
25827523	10.1016/j.bmcl.2015.03.013	Serine/threonine-protein kinase PLK1	1
25827523	10.1016/j.bmcl.2015.03.013	Cyclin-dependent kinase 2	1
25827523	10.1016/j.bmcl.2015.03.013	Tyrosine-protein kinase SYK	1
25827523	10.1016/j.bmcl.2015.03.013	Interleukin-1 receptor-associated kinase 4	1
25827523	10.1016/j.bmcl.2015.03.013	Proto-oncogene tyrosine-protein kinase Src	1
25827523	10.1016/j.bmcl.2015.03.013	Vascular endothelial growth factor receptor 2	1
25827523	10.1016/j.bmcl.2015.03.013	Rho-associated protein kinase	1
25827523	10.1016/j.bmcl.2015.03.013	Mitogen-activated protein kinase 10	1
25827523	10.1016/j.bmcl.2015.03.013	Receptor-type tyrosine-protein kinase FLT3	1
25827523	10.1016/j.bmcl.2015.03.013	Glycogen synthase kinase-3	1
25827523	10.1016/j.bmcl.2015.03.013	Tyrosine-protein kinase JAK2	1
25827523	10.1016/j.bmcl.2015.03.013	No relevant target	1

Data from ChEMBL 36 via Core Engine