Compound Detail

CHEMBL3408261

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CCN(CC)C(=O)c1cc(C(C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3408261
Phase	Preclinical
Structure Type	MOL
InChI Key	VWTYNLODLZUBHL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

485.5

MW (Da)

4.56

ALogP

HBA

HBD

75.0

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	8.4	8.15	4.0	4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	7.15	7.15	71.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.82	6.16	150.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.92	5.92	1200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	4.0	nM	8.4	Enzyme Inhibition Assay: The inhibition of PI3Kβ, PI3Kα, PI3Kγ and PI3Kδ was eva...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	4.0	nM	8.4	In Vitro Enzyme Inhibition Assay: Compounds in 100% DMSO were added to assay pla...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	10.0	nM	8.0	Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay	25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	16.0	nM	7.8	Inhibition of PI3Kbeta in PTEN-null human MDA-MB-468 cells assessed as inhibitio...	25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	71.0	nM	7.15	Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay	25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	150.0	nM	6.82	Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay	25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	1200.0	nM	5.92	Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay	25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	3200.0	nM	5.5	Inhibition of PI3Kalpha mutant human BT474 cells assessed as inhibition of Akt p...	25514658

PubMed	DOI	Target Context	# Activities
25514658	10.1021/jm501629p	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	2
25514658	10.1021/jm501629p	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	2
25514658	10.1021/jm501629p	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
25514658	10.1021/jm501629p	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
25514658	10.1021/jm501629p	No relevant target	1
25514658	10.1021/jm501629p	Hepatocyte	1
25514658	10.1021/jm501629p	ADMET	1

Data from ChEMBL 36 via Core Engine