Compound Detail

CHEMBL2323115

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COc1ccc2c(c1)nc(C)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2323115
Phase	Preclinical
Structure Type	MOL
InChI Key	PYOBCYYRODZSOR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

411.5

MW (Da)

1.20

ALogP

HBA

HBD

90.7

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.56

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	5.56	5.56	2770.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.04	5.04	9200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	2770.0	nM	5.56	Inhibition of PI3Kdelta (unknown origin) expressed in SF21 cells using phosphati...	23265896
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	9200.0	nM	5.04	Inhibition of PI3Kalpha (unknown origin) expressed in SF21 cells using phosphati...	23265896

PubMed	DOI	Target Context	# Activities
23265896	10.1016/j.bmcl.2012.11.076	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
23265896	10.1016/j.bmcl.2012.11.076	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
23265896	10.1016/j.bmcl.2012.11.076	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
23265896	10.1016/j.bmcl.2012.11.076	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1

Data from ChEMBL 36 via Core Engine