Compound Detail

CHEMBL3905342

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CCC(=O)N1CC[C@H](Oc2ccnc3ccc(-c4ccc(OC)nc4)cc23)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3905342
Phase	Preclinical
Structure Type	MOL
InChI Key	GKVUBNGBTYQPGF-KRWDZBQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

377.4

MW (Da)

3.70

ALogP

HBA

HBD

64.5

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	C22H23N3O3
MW	377.44
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	-1.22

Activity Summary

IC50 9 meas. best 7.96

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	7.96	7.375	11.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL2216745	IC50	6.81	6.81	155.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.66	6.44	220.0	2
Unchecked CHEMBL612545	IC50	6.42	6.42	377.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.18	6.12	655.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.08	6.08	828.0	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	=	11.0	nM	7.96	Inhibition of PI3K-delta (unknown origin) by KinaseGlo assay	27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	155.0	nM	6.81	Inhibition of PI3K-delta in mouse splenocytes assessed as inhibition anti-IgM in...	27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	162.0	nM	6.79	Inhibition of myristoylated PI3K-delta (unknown origin) overexpressed in Rat1 ce...	27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	220.0	nM	6.66	Inhibition of PI3K-alpha (unknown origin) by KinaseGlo assay	27816514
Unchecked	IC50	=	377.0	nM	6.42	Inhibition of PI3K-delta in rat whole blood assessed as inhibition of anti-IgM/I...	27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	606.0	nM	6.22	Inhibition of myristoylated PI3K-alpha (unknown origin) overexpressed in Rat1 ce...	27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	655.0	nM	6.18	Inhibition of PI3K-beta (unknown origin) by KinaseGlo assay	27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	828.0	nM	6.08	Inhibition of PI3K-gamma (unknown origin) by KinaseGlo assay	27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	877.0	nM	6.06	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