Compound Detail

CHEMBL2387086

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CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(-c3cnn(CCO)c3)cc1OCC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2387086
Phase	Preclinical
Structure Type	MOL
InChI Key	OXQIENYMRYNJKX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

405.5

MW (Da)

2.64

ALogP

HBA

HBD

95.8

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.27

Ki 1 meas. best 9.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Ki	9.77	9.77	0.2	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	8.27	8.27	5.4	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.04	7.04	92.0	1

Parameter	Value	Units	Species
CL	42.9	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	=	0.17	nM	9.77	Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate ...	23662903
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	5.4	nM	8.27	Inhibition of PI3Kalpha in human MCF7-neo/Her2 cells assessed as reduction of AK...	23662903
NON-PROTEIN TARGET	IC50	=	92.0	nM	7.04	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