Compound Detail

CHEMBL3896413

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CCC(=O)N1CC[C@H](Oc2ncnc3ccc(-c4ccc(OC)nc4)cc23)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3896413
Phase	Preclinical
Structure Type	MOL
InChI Key	MFERHFDJHINZES-INIZCTEOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

378.4

MW (Da)

3.09

ALogP

HBA

HBD

77.4

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H22N4O3
MW	378.43
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	-1.49

Activity Summary

IC50 9 meas. best 8.05

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.05	7.8	9.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL2216745	IC50	7.09	7.09	82.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.66	6.325	218.0	2
Unchecked CHEMBL612545	IC50	6.53	6.53	297.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.17	5.96	669.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.16	6.16	698.0	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 delta isoform	IC50	=	9.0	nM	8.05	Inhibition of PI3K-delta (unknown origin) by KinaseGlo assay	27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	28.0	nM	7.55	Inhibition of myristoylated PI3K-delta (unknown origin) overexpressed in Rat1 ce...	27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	82.0	nM	7.09	Inhibition of PI3K-delta in mouse splenocytes assessed as inhibition anti-IgM in...	27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	218.0	nM	6.66	Inhibition of PI3K-alpha (unknown origin) by KinaseGlo assay	27816514
Unchecked	IC50	=	297.0	nM	6.53	Inhibition of PI3K-delta in rat whole blood assessed as inhibition of anti-IgM/I...	27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	669.0	nM	6.17	Inhibition of PI3K-beta (unknown origin) by KinaseGlo assay	27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	698.0	nM	6.16	Inhibition of PI3K-gamma (unknown origin) by KinaseGlo assay	27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	1030.0	nM	5.99	Inhibition of myristoylated PI3K-alpha (unknown origin) overexpressed in Rat1 ce...	27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	1780.0	nM	5.75	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	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	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 beta isoform	2
27816514	10.1016/j.bmcl.2016.10.069	No relevant target	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