Compound Detail

CHEMBL3600695

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COCCOc1ccc(-c2ccc3nc(N)sc3c2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3600695
Phase	Preclinical
Structure Type	MOL
InChI Key	VWBMWDWXMHMJPH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

301.4

MW (Da)

2.97

ALogP

HBA

HBD

70.3

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4-kinase alpha CHEMBL3667	IC50	6.5	6.5	316.2	1
Phosphatidylinositol 4-kinase beta CHEMBL3268	IC50	6.0	6.0	1000.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.6	5.6	2511.9	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.5	5.5	3162.3	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	5.2	5.2	6309.6	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.1	5.1	7943.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4-kinase alpha	IC50	=	316.23	nM	6.5	Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha us...	26087940
Phosphatidylinositol 4-kinase beta	IC50	=	1000.0	nM	6.0	Inhibition of N-terminal GST-tagged human full length recombinant PI4K3beta expr...	26087940
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	2511.89	nM	5.6	Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosph...	26087940
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	3162.28	nM	5.5	Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosph...	26087940
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	6309.57	nM	5.2	Inhibition of PI3Kdelta (unknown origin) pre-incubated for 20 mins before phosph...	26087940
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	7943.28	nM	5.1	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 beta	1
26087940	10.1016/j.bmcl.2015.05.093	Phosphatidylinositol 4-kinase alpha	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