Compound Detail

CHEMBL4588314

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COc1ccc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C)CC5)c4)c3c2)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4588314
Phase	Preclinical
Structure Type	MOL
InChI Key	IPRGWYNVQSWAJM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

468.6

MW (Da)

4.37

ALogP

HBA

HBD

67.8

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C28H28N4O3
MW	468.56
Aromatic Rings	4
Heavy Atoms	35
NP-Likeness	-0.99

Activity Summary

IC50 9 meas. best 7.85

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	7.85	7.8	14.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL2216745	IC50	7.58	7.58	26.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.39	6.175	410.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.13	6.13	740.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.72	5.72	1900.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.59	5.45	2570.0	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	=	14.0	nM	7.85	Inhibition of PI3Kdelta (unknown origin) assessed as reduction in ADP formation ...	27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	18.0	nM	7.75	Inhibition of human PI3Kdelta expressed in rat-1 fibroblasts assessed as reducti...	27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	26.0	nM	7.58	Inhibition of PI3Kdelta in Balb/c mouse B cells assessed as reduction in anti-Ig...	27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	410.0	nM	6.39	Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol...	27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	740.0	nM	6.13	Inhibition of PI3Kgamma (unknown origin) assessed as reduction in ADP formation ...	27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	1090.0	nM	5.96	Inhibition of human PI3Kalpha expressed in rat-1 fibroblasts assessed as reducti...	27563400
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	1900.0	nM	5.72	Displacement of [3H]dofetilide from recombinant human ERG transfected in HEK293 ...	27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	2570.0	nM	5.59	Inhibition of recombinant PI3Kbeta (unknown origin) using phosphatidyl inositol ...	27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	4890.0	nM	5.31	Inhibition of human PI3Kbeta expressed in rat-1 fibroblasts assessed as reductio...	27563400

Literature References

PubMed	DOI	Target Context	# Activities
27563400	10.1021/acsmedchemlett.6b00119	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	3
27563400	10.1021/acsmedchemlett.6b00119	No relevant target	3
27563400	10.1021/acsmedchemlett.6b00119	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	2
27563400	10.1021/acsmedchemlett.6b00119	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	2
27563400	10.1021/acsmedchemlett.6b00119	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
27563400	10.1021/acsmedchemlett.6b00119	Voltage-gated inwardly rectifying potassium channel KCNH2	1
27563400	10.1021/acsmedchemlett.6b00119	ADMET	1

Data from ChEMBL 36 via Core Engine