Compound Detail

CHEMBL3600766

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Nc1nc2ccc(-c3ccc(=O)[nH]c3)cc2s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3600766
Phase	Preclinical
Structure Type	MOL
InChI Key	FKFGSDFLLRMKIC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

243.3

MW (Da)

2.23

ALogP

HBA

HBD

71.8

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4-kinase alpha CHEMBL3667	IC50	5.5	5.5	3162.3	1
Phosphatidylinositol 4-kinase beta CHEMBL3268	IC50	5.4	5.4	3981.1	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.0	5.0	10000.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	4.6	4.6	25118.9	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	4.5	4.5	31622.8	1
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma CHEMBL1908383	IC50	4.4	4.4	39810.7	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	4.3	4.3	50118.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4-kinase alpha	IC50	=	3162.28	nM	5.5	Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha us...	26087940
Phosphatidylinositol 4-kinase beta	IC50	=	3981.07	nM	5.4	Inhibition of N-terminal GST-tagged human full length recombinant PI4K3beta expr...	26087940
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	10000.0	nM	5.0	Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosph...	26087940
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	25118.86	nM	4.6	Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosph...	26087940
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	31622.78	nM	4.5	Inhibition of PI3Kdelta (unknown origin) pre-incubated for 20 mins before phosph...	26087940
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma	IC50	=	39810.72	nM	4.4	Inhibition of PIP5K1C (unknown origin) using D-myo-phosphatidylinositol 4-phosph...	26087940
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	50118.72	nM	4.3	Inhibition of PI3Kbeta (unknown origin) pre-incubated for 20 mins before phospha...	26087940

PubMed	DOI	Target Context	# Activities
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

Data from ChEMBL 36 via Core Engine