Compound Detail

CHEMBL3408278

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C[C@H](c1cc(C(=O)N2CCC(O)CC2)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3408278
Phase	Preclinical
Structure Type	MOL
InChI Key	UOZWDNWNBWHNIU-QGZVFWFLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

527.6

MW (Da)

3.70

ALogP

HBA

HBD

86.5

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	8.15	7.1467	7.0	3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	7.09	7.09	82.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.43	5.875	370.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.8	5.8	1600.0	1

Parameter	Value	Units	Species
AUC	422.06	ng.hr.mL-1	Mus musculus
Fu	0.18	-	Mus musculus
Fu	0.23	-	Canis lupus familiaris
Fu	0.17	-	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	7.0	nM	8.15	Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay	25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	12.0	nM	7.92	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	=	82.0	nM	7.09	Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay	25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	370.0	nM	6.43	Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay	25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	1600.0	nM	5.8	Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay	25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	4315.0	nM	5.37	In Vitro Enzyme Inhibition Assay: Compounds in 100% DMSO were added to assay pla...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	4800.0	nM	5.32	Inhibition of PI3Kalpha mutant human BT474 cells assessed as inhibition of Akt p...	25514658

PubMed	DOI	Target Context	# Activities
25514658	10.1021/jm501629p	Plasma	3
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
25514658	10.1021/jm501629p	Mus musculus	1

Data from ChEMBL 36 via Core Engine