Compound Detail

CHEMBL3986383

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Cc1nc2c(-c3cnc[nH]3)cc(N3CCOCC3)nn2c1Cc1cccc(C(F)(F)F)c1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3986383
Phase	Preclinical
Structure Type	MOL
InChI Key	QBFBOELIVLCBKE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

456.5

MW (Da)

4.18

ALogP

HBA

HBD

71.3

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H23F3N6O
MW	456.47
Aromatic Rings	4
Heavy Atoms	33
NP-Likeness	-1.37

Activity Summary

Kd 10 meas. best 8.22

IC50 2 meas. best 7.32

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	Kd	8.22	8.22	6.0	1
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta CHEMBL5554	Kd	8.22	8.22	6.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	7.32	7.275	48.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Kd	6.5	6.5	316.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Kd	6.21	6.21	617.0	1
Unchecked CHEMBL612545	Kd	6.21	6.21	617.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	Kd	5.62	5.62	2399.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Kd	4.99	4.99	10233.0	2

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	=	6.0	nM	8.22	Binding affinity to human PI3Kbeta (118 to 1070 residues) expressed in mammalian...	27994725
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta	Kd	=	6.0	nM	8.22	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	48.0	nM	7.32	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	=	59.0	nM	7.23	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	=	316.0	nM	6.5	Binding affinity to human PI3Kdelta (108 to 1044 residues) expressed in mammalia...	27994725
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Kd	=	316.0	nM	6.5	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Kd	=	617.0	nM	6.21	Binding affinity to human PI3Kalpha (108 to 1068 residues) expressed in mammalia...	27994725
Unchecked	Kd	=	617.0	nM	6.21	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Serine/threonine-protein kinase mTOR	Kd	=	2399.0	nM	5.62	Binding affinity to human MTOR (1382 to 2549 residues) expressed in mammalian ex...	27994725
Serine/threonine-protein kinase mTOR	Kd	=	2399.0	nM	5.62	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Kd	=	10233.0	nM	4.99	Binding affinity to human PI3Kgamma (144 to 1102 residues) expressed in mammalia...	27994725
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Kd	=	10233.0	nM	4.99	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-

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