Compound Detail

CHEMBL3966263

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CCC(=O)N1CC[C@@H](Oc2cnc3ccc(-c4ccc(OC)c(OC)c4)cc3n2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3966263
Phase	Preclinical
Structure Type	MOL
InChI Key	SOOIWWIBFDIDEP-QGZVFWFLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

407.5

MW (Da)

3.70

ALogP

HBA

HBD

73.8

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H25N3O4
MW	407.47
Aromatic Rings	3
Heavy Atoms	30
NP-Likeness	-1.03

Activity Summary

IC50 9 meas. best 7.82

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	7.82	7.48	15.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL2216745	IC50	7.07	7.07	85.0	1
Unchecked CHEMBL612545	IC50	6.55	6.55	282.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.44	6.44	366.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.31	6.02	491.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.07	5.87	860.0	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 delta isoform	IC50	=	15.0	nM	7.82	Inhibition of PI3K-delta (unknown origin) by KinaseGlo assay	27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	72.0	nM	7.14	Inhibition of myristoylated PI3K-delta (unknown origin) overexpressed in Rat1 ce...	27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	85.0	nM	7.07	Inhibition of PI3K-delta in mouse splenocytes assessed as inhibition anti-IgM in...	27816514
Unchecked	IC50	=	282.0	nM	6.55	Inhibition of PI3K-delta in rat whole blood assessed as inhibition of anti-IgM/I...	27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	366.0	nM	6.44	Inhibition of PI3K-gamma (unknown origin) by KinaseGlo assay	27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	491.0	nM	6.31	Inhibition of PI3K-alpha (unknown origin) by KinaseGlo assay	27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	860.0	nM	6.07	Inhibition of PI3K-beta (unknown origin) by KinaseGlo assay	27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	1860.0	nM	5.73	Inhibition of myristoylated PI3K-alpha (unknown origin) overexpressed in Rat1 ce...	27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	2130.0	nM	5.67	Inhibition of myristoylated PI3K-beta (unknown origin) overexpressed in Rat1 cel...	27816514

Literature References

PubMed	DOI	Target Context	# Activities
27816514	10.1016/j.bmcl.2016.10.069	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	4
27816514	10.1016/j.bmcl.2016.10.069	No relevant target	2
27816514	10.1016/j.bmcl.2016.10.069	Unchecked	2
27816514	10.1016/j.bmcl.2016.10.069	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	2
27816514	10.1016/j.bmcl.2016.10.069	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	2
27816514	10.1016/j.bmcl.2016.10.069	ADMET	1
27816514	10.1016/j.bmcl.2016.10.069	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1

Data from ChEMBL 36 via Core Engine