Compound Detail

CHEMBL3401990

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3401990
Phase	Preclinical
Structure Type	MOL
InChI Key	PMGPBZHUTBKGCZ-VOGSPBGVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

433.5

MW (Da)

3.31

ALogP

HBA

HBD

100.6

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 7.11

EC50 1 meas. best 8.7

IC50 1 meas. best 6.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Influenza A virus CHEMBL613740	EC50	8.7	8.7	2.0	1
Glycogen synthase kinase-3 CHEMBL2095188	Ki	7.11	7.11	77.0	1
Influenza A virus CHEMBL613740	IC50	6.64	6.64	230.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.13	6.13	740.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.08	6.08	840.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Ki	5.92	5.92	1200.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	5.82	5.82	1500.0	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	5.82	5.82	1500.0	1
Rho-associated protein kinase CHEMBL2111459	Ki	5.57	5.57	2700.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	5.51	5.51	3100.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Ki	5.48	5.48	3300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Influenza A virus	EC50	=	2.0	nM	8.7	Antiviral activity against influenza A virus A/PR/8/34 strain incubated with MDC...	25827523
Glycogen synthase kinase-3	Ki	=	77.0	nM	7.11	Inhibition of GSK3 (unknown origin)	25827523
Influenza A virus	IC50	=	230.0	nM	6.64	Antiviral activity against Influenza A virus A/PR/8/34 strain incubated with MDC...	25827523
Tyrosine-protein kinase JAK2	Ki	=	740.0	nM	6.13	Inhibition of JAK2 (unknown origin)	25827523
Receptor-type tyrosine-protein kinase FLT3	Ki	=	840.0	nM	6.08	Inhibition of FLT3 (unknown origin)	25827523
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Ki	=	1200.0	nM	5.92	Inhibition of PI3Kgamma (unknown origin)	25827523
Vascular endothelial growth factor receptor 2	Ki	=	1500.0	nM	5.82	Inhibition of KDR (unknown origin)	25827523
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	1500.0	nM	5.82	Inhibition of PKAa (unknown origin)	25827523
Rho-associated protein kinase	Ki	=	2700.0	nM	5.57	Inhibition of ROCK (unknown origin)	25827523
Proto-oncogene tyrosine-protein kinase Src	Ki	=	3100.0	nM	5.51	Inhibition of SRC (unknown origin)	25827523
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Ki	=	3300.0	nM	5.48	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