Compound Detail

CHEMBL3401977

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O=P(O)(O)CC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3401977
Phase	Preclinical
Structure Type	MOL
InChI Key	YQXSREGMIKNZEU-TZQPCPOVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

463.4

MW (Da)

4.08

ALogP

HBA

HBD

124.0

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 6.92

EC50 1 meas. best 6.48

IC50 1 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glycogen synthase kinase-3 CHEMBL2095188	Ki	6.92	6.92	120.0	1
Influenza A virus CHEMBL613740	IC50	6.7	6.7	200.0	1
Rho-associated protein kinase CHEMBL2111459	Ki	6.6	6.6	250.0	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	Ki	6.5	6.5	320.0	1
Influenza A virus CHEMBL613740	EC50	6.48	6.48	330.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Ki	6.4	6.4	400.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.21	6.21	620.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Ki	6.07	6.07	850.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Ki	5.51	5.51	3100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glycogen synthase kinase-3	Ki	=	120.0	nM	6.92	Inhibition of GSK3 (unknown origin)	25827523
Influenza A virus	IC50	=	200.0	nM	6.7	Antiviral activity against Influenza A virus A/PR/8/34 strain incubated with MDC...	25827523
Rho-associated protein kinase	Ki	=	250.0	nM	6.6	Inhibition of ROCK (unknown origin)	25827523
Serine/threonine-protein kinase PLK1	Ki	=	320.0	nM	6.5	Inhibition of PLK (unknown origin)	25827523
Influenza A virus	EC50	=	330.0	nM	6.48	Antiviral activity against influenza A virus A/PR/8/34 strain incubated with MDC...	25827523
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Ki	=	400.0	nM	6.4	Inhibition of PI3Kgamma (unknown origin)	25827523
Tyrosine-protein kinase JAK2	Ki	=	620.0	nM	6.21	Inhibition of JAK2 (unknown origin)	25827523
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Ki	=	850.0	nM	6.07	Inhibition of PI3Kalpha (unknown origin)	25827523
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Ki	=	3100.0	nM	5.51	Inhibition of PI3Kdelta (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