Compound Detail

CHEMBL3401979

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Oc1cc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)no1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3401979
Phase	Preclinical
Structure Type	MOL
InChI Key	DFYXXJJSVFEUQI-DJZCKWSOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

438.4

MW (Da)

4.38

ALogP

HBA

HBD

112.8

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 7.22

EC50 1 meas. best 7.96

IC50 1 meas. best 7.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Influenza A virus CHEMBL613740	EC50	7.96	7.96	11.0	1
Glycogen synthase kinase-3 CHEMBL2095188	Ki	7.22	7.22	60.0	1
Influenza A virus CHEMBL613740	IC50	7.14	7.14	72.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.7	6.7	200.0	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	6.23	6.23	590.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Ki	6.12	6.12	750.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.1	6.1	800.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Ki	6.06	6.06	880.0	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	Ki	6.0	6.0	1000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Influenza A virus	EC50	=	11.0	nM	7.96	Antiviral activity against influenza A virus A/PR/8/34 strain incubated with MDC...	25827523
Glycogen synthase kinase-3	Ki	=	60.0	nM	7.22	Inhibition of GSK3 (unknown origin)	25827523
Influenza A virus	IC50	=	72.0	nM	7.14	Antiviral activity against Influenza A virus A/PR/8/34 strain incubated with MDC...	25827523
Tyrosine-protein kinase JAK2	Ki	=	200.0	nM	6.7	Inhibition of JAK2 (unknown origin)	25827523
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	590.0	nM	6.23	Inhibition of PKAa (unknown origin)	25827523
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Ki	=	750.0	nM	6.12	Inhibition of PI3Kgamma (unknown origin)	25827523
Receptor-type tyrosine-protein kinase FLT3	Ki	=	800.0	nM	6.1	Inhibition of FLT3 (unknown origin)	25827523
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Ki	=	880.0	nM	6.06	Inhibition of PI3Kalpha (unknown origin)	25827523
Serine/threonine-protein kinase PLK1	Ki	=	1000.0	nM	6.0	Inhibition of PLK (unknown origin)	25827523

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	Interleukin-1 receptor-associated kinase 4	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	cAMP-dependent protein kinase catalytic subunit alpha	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

Data from ChEMBL 36 via Core Engine