Compound Detail

CHEMBL2386972

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Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(CCN5CCOCC5)c4)cc2OCC3)n(C(C)C)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2386972
Phase	Preclinical
Structure Type	MOL
InChI Key	IUNJEPPTIHCMCO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

488.6

MW (Da)

3.29

ALogP

HBA

HBD

88.0

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.46

Ki 1 meas. best 9.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Ki	9.52	9.52	0.3	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.46	7.46	35.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.61	6.61	248.0	1

Parameter	Value	Units	Species
CL	89.4	mL.min-1.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Ki	=	0.3	nM	9.52	Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate ...	23662903
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	35.0	nM	7.46	Inhibition of PI3Kalpha in human MCF7-neo/Her2 cells assessed as reduction of AK...	23662903
NON-PROTEIN TARGET	IC50	=	248.0	nM	6.61	Cytotoxicity against human MCF7-neo/Her2 cells after 3 to 4 days by CellTitre-Gl...	23662903

PubMed	DOI	Target Context	# Activities
23662903	10.1021/jm4003632	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	2
23662903	10.1021/jm4003632	No relevant target	1
23662903	10.1021/jm4003632	Liver	1
23662903	10.1021/jm4003632	NON-PROTEIN TARGET	1
23662903	10.1021/jm4003632	Unchecked	1

Data from ChEMBL 36 via Core Engine