Compound Detail

CHEMBL3401987

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3401987
Phase	Preclinical
Structure Type	MOL
InChI Key	UVHNIMCYDWMRAE-LOTSEXGMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

399.4

MW (Da)

3.90

ALogP

HBA

HBD

86.7

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 10 meas. best 7.18

EC50 1 meas. best 6.31

IC50 1 meas. best 6.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glycogen synthase kinase-3 CHEMBL2095188	Ki	7.18	7.18	66.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.82	6.82	150.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.62	6.62	240.0	1
Rho-associated protein kinase CHEMBL2111459	Ki	6.51	6.51	310.0	1
Influenza A virus CHEMBL613740	IC50	6.51	6.51	310.0	1
Influenza A virus CHEMBL613740	EC50	6.31	6.31	490.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Ki	6.11	6.11	780.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	6.01	6.01	970.0	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	Ki	6.0	6.0	1000.0	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.92	5.92	1200.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	5.7	5.7	2000.0	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	5.48	5.48	3300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glycogen synthase kinase-3	Ki	=	66.0	nM	7.18	Inhibition of GSK3 (unknown origin)	25827523
Receptor-type tyrosine-protein kinase FLT3	Ki	=	150.0	nM	6.82	Inhibition of FLT3 (unknown origin)	25827523
Tyrosine-protein kinase JAK2	Ki	=	240.0	nM	6.62	Inhibition of JAK2 (unknown origin)	25827523
Influenza A virus	IC50	=	310.0	nM	6.51	Antiviral activity against Influenza A virus A/PR/8/34 strain incubated with MDC...	25827523
Rho-associated protein kinase	Ki	=	310.0	nM	6.51	Inhibition of ROCK (unknown origin)	25827523
Influenza A virus	EC50	=	490.0	nM	6.31	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	=	780.0	nM	6.11	Inhibition of PI3Kgamma (unknown origin)	25827523
Proto-oncogene tyrosine-protein kinase Src	Ki	=	970.0	nM	6.01	Inhibition of SRC (unknown origin)	25827523
Serine/threonine-protein kinase PLK1	Ki	=	1000.0	nM	6.0	Inhibition of PLK (unknown origin)	25827523
Cyclin-dependent kinase 2	Ki	=	1200.0	nM	5.92	Inhibition of CDK2 (unknown origin)	25827523
Vascular endothelial growth factor receptor 2	Ki	=	2000.0	nM	5.7	Inhibition of KDR (unknown origin)	25827523
Interleukin-1 receptor-associated kinase 4	Ki	=	3300.0	nM	5.48	Inhibition of IRAK4 (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