Compound Detail

CHEMBL3589379

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CCN1C(=S)N2CCCC2c2c1nc(-c1ccc(OC)c(OC)c1)c(C#N)c2N1CCOCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3589379
Phase	Preclinical
Structure Type	MOL
InChI Key	LDIUASMGLBAAFJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

479.6

MW (Da)

3.74

ALogP

HBA

HBD

74.1

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 8.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL2498	IC50	8.72	8.72	1.9	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.32	6.32	480.0	1
HeLa CHEMBL399	IC50	6.23	6.23	590.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	5.58	5.58	2610.0	1
SK-OV-3 CHEMBL614925	IC50	5.18	5.18	6540.0	1
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta CHEMBL5554	IC50	5.06	5.06	8750.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	4.81	4.81	15560.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	1.9	nM	8.72	Inhibition of GST-tagged bovine p110alpha expressed in Sf9/Baculovirus system us...	26037808
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	480.0	nM	6.32	Inhibition of GST-tagged human p110beta expressed in Sf9/Baculovirus system usin...	26037808
HeLa	IC50	=	590.0	nM	6.23	Cytotoxic activity against human HeLa cells over-expressing PI3K p110alpha incub...	26037808
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	2610.0	nM	5.58	Inhibition of GST-tagged p110delta (unknown origin) expressed in Sf9/Baculovirus...	26037808
SK-OV-3	IC50	=	6540.0	nM	5.18	Cytotoxic activity against human SKOV3 cells expressing PIK3CA mutant incubated ...	26037808
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta	IC50	=	8750.0	nM	5.06	Inhibition of Glu-tagged PI3KC2beta (unknown origin) expressed in Sf9/Baculoviru...	26037808
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	15560.0	nM	4.81	Inhibition of His-tagged p110gamma (unknown origin) expressed in Sf9/Baculovirus...	26037808

PubMed	DOI	Target Context	# Activities
26037808	10.1016/j.ejmech.2015.05.036	Unchecked	4
26037808	10.1016/j.ejmech.2015.05.036	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
26037808	10.1016/j.ejmech.2015.05.036	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
26037808	10.1016/j.ejmech.2015.05.036	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
26037808	10.1016/j.ejmech.2015.05.036	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
26037808	10.1016/j.ejmech.2015.05.036	Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta	1
26037808	10.1016/j.ejmech.2015.05.036	HeLa	1
26037808	10.1016/j.ejmech.2015.05.036	SK-OV-3	1

Data from ChEMBL 36 via Core Engine