Compound Detail

CHEMBL3600779

Enter ChEMBL ID:

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

Nc1nc2ccc(-c3ccn(CC4CC4)c(=O)c3)cc2s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3600779
Phase	Preclinical
Structure Type	MOL
InChI Key	RWQUSQUPWBEBAN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

297.4

MW (Da)

3.12

ALogP

HBA

HBD

60.9

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4-kinase alpha CHEMBL3667	IC50	8.2	8.2	6.3	1
Unchecked CHEMBL612545	IC50	6.3	6.3	501.2	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.8	5.8	1584.9	1
Phosphatidylinositol 4-kinase beta CHEMBL3268	IC50	5.8	5.8	1584.9	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.2	5.2	6309.6	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	4.9	4.9	12589.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4-kinase alpha	IC50	=	6.31	nM	8.2	Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha us...	26087940
Unchecked	IC50	=	501.19	nM	6.3	Inhibition of PI4K3alpha in mouse NIH3T3 cells co-expressing PDGFRbeta receptor ...	26087940
Phosphatidylinositol 4-kinase beta	IC50	=	1584.89	nM	5.8	Inhibition of N-terminal GST-tagged human full length recombinant PI4K3beta expr...	26087940
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	1584.89	nM	5.8	Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosph...	26087940
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	6309.57	nM	5.2	Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosph...	26087940
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	12589.25	nM	4.9	Inhibition of PI3Kdelta (unknown origin) pre-incubated for 20 mins before phosph...	26087940

PubMed	DOI	Target Context	# Activities
26087940	10.1016/j.bmcl.2015.05.093	Unchecked	10
26087940	10.1016/j.bmcl.2015.05.093	Phosphatidylinositol 4-kinase alpha	1
26087940	10.1016/j.bmcl.2015.05.093	Phosphatidylinositol 4-kinase beta	1
26087940	10.1016/j.bmcl.2015.05.093	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
26087940	10.1016/j.bmcl.2015.05.093	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
26087940	10.1016/j.bmcl.2015.05.093	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
26087940	10.1016/j.bmcl.2015.05.093	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
26087940	10.1016/j.bmcl.2015.05.093	Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma	1
26087940	10.1016/j.bmcl.2015.05.093	Tyrosine-protein kinase Fgr	1
26087940	10.1016/j.bmcl.2015.05.093	Death-associated protein kinase 3	1
26087940	10.1016/j.bmcl.2015.05.093	Serine/threonine-protein kinase 17A	1

Data from ChEMBL 36 via Core Engine