Compound Detail

CHEMBL4581278

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COc1ccc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C)CC5)c4)c3c2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4581278
Phase	Preclinical
Structure Type	MOL
InChI Key	OIJYSJZSPNJQBW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

439.5

MW (Da)

3.76

ALogP

HBA

HBD

71.5

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H25N5O2
MW	439.52
Aromatic Rings	4
Heavy Atoms	33
NP-Likeness	-1.46

Activity Summary

IC50 9 meas. best 7.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	7.7	7.565	20.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL2216745	IC50	7.06	7.06	87.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.59	6.2	259.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.72	5.55	1910.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.1	5.1	7900.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.92	4.92	12000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	33.0	mL.min-1.kg-1	Rattus norvegicus

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	=	20.0	nM	7.7	Inhibition of PI3Kdelta (unknown origin) assessed as reduction in ADP formation ...	27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	37.0	nM	7.43	Inhibition of human PI3Kdelta expressed in rat-1 fibroblasts assessed as reducti...	27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	87.0	nM	7.06	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	=	259.0	nM	6.59	Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol...	27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	1560.0	nM	5.81	Inhibition of human PI3Kalpha expressed in rat-1 fibroblasts assessed as reducti...	27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	1910.0	nM	5.72	Inhibition of human PI3Kbeta expressed in rat-1 fibroblasts assessed as reductio...	27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	4150.0	nM	5.38	Inhibition of recombinant PI3Kbeta (unknown origin) using phosphatidyl inositol ...	27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	7900.0	nM	5.1	Inhibition of PI3Kgamma (unknown origin) assessed as reduction in ADP formation ...	27563400
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	12000.0	nM	4.92	Displacement of [3H]dofetilide from recombinant human ERG transfected in HEK293 ...	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	ADMET	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

Data from ChEMBL 36 via Core Engine