Compound Detail

CHEMBL3408276

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CC(c1cc(C(=O)N2CCCC2)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3408276
Phase	Preclinical
Structure Type	MOL
InChI Key	WFEKZUTYCXQXCD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

497.5

MW (Da)

4.34

ALogP

HBA

HBD

66.2

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	8.3	7.8725	5.0	4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.92	6.92	120.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.29	5.76	510.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.46	5.46	3500.0	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	=	5.0	nM	8.3	Enzyme Inhibition Assay: The inhibition of PI3Kβ, PI3Kα, PI3Kγ and PI3Kδ was eva...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	5.0	nM	8.3	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	=	13.0	nM	7.89	Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay	25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	100.0	nM	7.0	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	=	120.0	nM	6.92	Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay	25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	510.0	nM	6.29	Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay	25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	3500.0	nM	5.46	Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay	25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	5900.0	nM	5.23	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