Compound Detail

CHEMBL3983623

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Cc1nc2c(-c3cnc[nH]3)cc(N3CCOCC3)nn2c1Nc1cccc(C(F)(F)F)c1CN1CC(O)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3983623
Phase	Preclinical
Structure Type	MOL
InChI Key	MAEHEIXUINDDHE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

528.5

MW (Da)

3.20

ALogP

HBA

HBD

106.8

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H27F3N8O2
MW	528.54
Aromatic Rings	4
Heavy Atoms	38
NP-Likeness	-1.44

Activity Summary

Kd 10 meas. best 8.52

IC50 2 meas. best 7.77

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	Kd	8.52	8.52	3.0	1
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta CHEMBL5554	Kd	8.52	8.52	3.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Kd	7.96	7.96	11.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	7.77	7.265	17.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Kd	6.18	6.18	661.0	1
Unchecked CHEMBL612545	Kd	6.18	6.18	661.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Kd	6.13	6.13	741.0	2
Serine/threonine-protein kinase mTOR CHEMBL2842	Kd	5.91	5.91	1230.0	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	=	3.0	nM	8.52	Binding affinity to human PI3Kbeta (118 to 1070 residues) expressed in mammalian...	27994725
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta	Kd	=	3.0	nM	8.52	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Kd	=	11.0	nM	7.96	Binding affinity to human PI3Kdelta (108 to 1044 residues) expressed in mammalia...	27994725
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Kd	=	11.0	nM	7.96	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	17.0	nM	7.77	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	=	174.0	nM	6.76	Inhibition of PI3Kbeta in human PC3 cells assessed as suppression of AKT phospho...	27994725
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Kd	=	661.0	nM	6.18	Binding affinity to human PI3Kalpha (108 to 1068 residues) expressed in mammalia...	27994725
Unchecked	Kd	=	661.0	nM	6.18	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Kd	=	741.0	nM	6.13	Binding affinity to human PI3Kgamma (144 to 1102 residues) expressed in mammalia...	27994725
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Kd	=	741.0	nM	6.13	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Serine/threonine-protein kinase mTOR	Kd	=	1230.0	nM	5.91	Binding affinity to human MTOR (1382 to 2549 residues) expressed in mammalian ex...	27994725
Serine/threonine-protein kinase mTOR	Kd	=	1230.0	nM	5.91	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