Compound Detail

CHEMBL3408257

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C[C@@H](Nc1cc(F)cc(F)c1F)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3408257
Phase	Preclinical
Structure Type	MOL
InChI Key	NELIWFYNFRAAFX-CYBMUJFWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

475.5

MW (Da)

3.92

ALogP

HBA

HBD

75.0

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 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	8.24	4.0	3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	7.39	7.39	41.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.85	6.45	140.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.82	5.82	1500.0	1

Parameter	Value	Units	Species
AUC	713.21	ng.hr.mL-1	Mus musculus
CL	137.0	mL.min-1.kg-1	Mus musculus
CL	99.0	uL/min	Mus musculus
CL	28.0	mL.min-1.kg-1	Canis lupus familiaris
CL	16.0	uL/min	Canis lupus familiaris
F	42.0	%	Mus musculus
F	47.0	%	Canis lupus familiaris
Fu	0.28	-	Mus musculus
Fu	0.43	-	Canis lupus familiaris
Fu	0.27	-	Homo sapiens
Vd	1.7	L.kg-1	Mus musculus
Vd	2.2	L.kg-1	Canis lupus familiaris

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	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	=	6.0	nM	8.22	Inhibition of PI3Kbeta in PTEN-null human MDA-MB-468 cells assessed as inhibitio...	25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	8.0	nM	8.1	Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay	25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	41.0	nM	7.39	Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay	25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	140.0	nM	6.85	Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay	25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	900.0	nM	6.05	Inhibition of PI3Kalpha mutant human BT474 cells assessed as inhibition of Akt p...	25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	1500.0	nM	5.82	Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay	25514658

PubMed	DOI	Target Context	# Activities
25514658	10.1021/jm501629p	Mus musculus	5
25514658	10.1021/jm501629p	Canis familiaris	4
25514658	10.1021/jm501629p	Plasma	3
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 alpha 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