Compound Detail

CHEMBL3928423

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Cc1c(Nc2c(CO)nc3c(N)cc(N4CCOC(CO)C4)nn23)cccc1C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3928423
Phase	Preclinical
Structure Type	MOL
InChI Key	KHWGXDFXYVESQN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

452.4

MW (Da)

2.07

ALogP

HBA

HBD

121.2

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H23F3N6O3
MW	452.44
Aromatic Rings	3
Heavy Atoms	32
NP-Likeness	-1.10

Activity Summary

Kd 18 meas. best 8.89

IC50 3 meas. best 7.37

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	Kd	8.89	7.875	1.3	2
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta CHEMBL5554	Kd	8.89	7.875	1.3	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	7.37	6.92	43.0	3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Kd	6.86	5.91	138.0	4
Serine/threonine-protein kinase mTOR CHEMBL2842	Kd	6.45	6.155	355.0	4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Kd	6.16	5.515	692.0	4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Kd	5.18	5.18	6607.0	1
Unchecked CHEMBL612545	Kd	5.18	5.18	6607.0	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	=	1.3	nM	8.89	Binding affinity to human PI3Kbeta (118 to 1070 residues) expressed in mammalian...	27994725
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta	Kd	=	1.3	nM	8.89	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	43.0	nM	7.37	Inhibition of PI3Kbeta in human PC3 cells assessed as suppression of AKT phospho...	27994725
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	79.0	nM	7.1	Inhibition of PI3Kbeta in human PC3 cells assessed as suppression of AKT phospho...	27994725
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	Kd	=	138.0	nM	6.86	Binding affinity to human PI3Kbeta (118 to 1070 residues) expressed in mammalian...	27994725
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Kd	=	138.0	nM	6.86	Binding affinity to human PI3Kdelta (108 to 1044 residues) expressed in mammalia...	27994725
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Kd	=	138.0	nM	6.86	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta	Kd	=	138.0	nM	6.86	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Serine/threonine-protein kinase mTOR	Kd	=	355.0	nM	6.45	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Serine/threonine-protein kinase mTOR	Kd	=	355.0	nM	6.45	Binding affinity to human MTOR (1382 to 2549 residues) expressed in mammalian ex...	27994725
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	513.0	nM	6.29	Inhibition of PI3Kbeta in human PC3 cells assessed as suppression of AKT phospho...	27994725
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Kd	=	692.0	nM	6.16	Binding affinity to human PI3Kgamma (144 to 1102 residues) expressed in mammalia...	27994725
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Kd	=	692.0	nM	6.16	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Serine/threonine-protein kinase mTOR	Kd	=	1380.0	nM	5.86	Binding affinity to human MTOR (1382 to 2549 residues) expressed in mammalian ex...	27994725
Serine/threonine-protein kinase mTOR	Kd	=	1380.0	nM	5.86	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Kd	=	6607.0	nM	5.18	Binding affinity to human PI3Kalpha (108 to 1068 residues) expressed in mammalia...	27994725
Unchecked	Kd	=	6607.0	nM	5.18	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Kd	=	10965.0	nM	4.96	Binding affinity to human PI3Kdelta (108 to 1044 residues) expressed in mammalia...	27994725
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Kd	=	10965.0	nM	4.96	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Kd	=	13490.0	nM	4.87	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	6
27994725	10.1021/acsmedchemlett.6b00406	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	2
27994725	10.1021/acsmedchemlett.6b00406	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	2
27994725	10.1021/acsmedchemlett.6b00406	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	2
27994725	10.1021/acsmedchemlett.6b00406	Serine/threonine-protein kinase mTOR	2

Data from ChEMBL 36 via Core Engine