Compound Detail

CHEMBL3955003

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Cc1nc2c(N)cc(N3CCOCC3)nn2c1Nc1cccc(C(F)(F)F)c1CN1CC(O)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3955003
Phase	Preclinical
Structure Type	MOL
InChI Key	XHADQZSGBXAFFU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

477.5

MW (Da)

2.40

ALogP

HBA

HBD

104.2

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H26F3N7O2
MW	477.49
Aromatic Rings	3
Heavy Atoms	34
NP-Likeness	-1.53

Activity Summary

Kd 9 meas. best 8.72

IC50 2 meas. best 7.48

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	Kd	8.72	8.72	1.9	1
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta CHEMBL5554	Kd	8.72	8.72	1.9	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	7.48	7.42	33.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Kd	7.4	7.27	40.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Kd	5.32	5.015	4786.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Kd	5.24	5.24	5754.0	1
Unchecked CHEMBL612545	Kd	5.24	5.24	5754.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	Kd	4.97	4.97	10715.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	Kd	=	1.9	nM	8.72	Binding affinity to human PI3Kbeta (118 to 1070 residues) expressed in mammalian...	27994725
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta	Kd	=	1.9	nM	8.72	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	33.0	nM	7.48	Inhibition of PI3Kbeta in human PC3 cells assessed as suppression of AKT phospho...	27994725
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Kd	=	40.0	nM	7.4	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	44.0	nM	7.36	Inhibition of PI3Kbeta in human PC3 cells assessed as suppression of AKT phospho...	27994725
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Kd	=	73.0	nM	7.14	Binding affinity to human PI3Kdelta (108 to 1044 residues) expressed in mammalia...	27994725
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Kd	=	4786.0	nM	5.32	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Kd	=	5754.0	nM	5.24	Binding affinity to human PI3Kalpha (108 to 1068 residues) expressed in mammalia...	27994725
Unchecked	Kd	=	5754.0	nM	5.24	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Serine/threonine-protein kinase mTOR	Kd	=	10715.0	nM	4.97	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Kd	=	19628.0	nM	4.71	Binding affinity to human PI3Kgamma (144 to 1102 residues) expressed in mammalia...	27994725

Literature References

PubMed	DOI	Target Context	# Activities
27994725	10.1021/acsmedchemlett.6b00406	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	3
27994725	10.1021/acsmedchemlett.6b00406	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
27994725	10.1021/acsmedchemlett.6b00406	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
27994725	10.1021/acsmedchemlett.6b00406	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
27994725	10.1021/acsmedchemlett.6b00406	Serine/threonine-protein kinase mTOR	1

Data from ChEMBL 36 via Core Engine