Compound Detail

CHEMBL4469006

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CC(=O)N1CCN(C(=O)c2cccc(-c3ncnc4ccc(-c5cnc6ccccc6c5)cc34)c2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4469006
Phase	Preclinical
Structure Type	MOL
InChI Key	YOSVKUOZHLPYPL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

487.6

MW (Da)

4.82

ALogP

HBA

HBD

79.3

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C30H25N5O2
MW	487.56
Aromatic Rings	5
Heavy Atoms	37
NP-Likeness	-1.19

Activity Summary

IC50 8 meas. best 8.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.52	7.865	3.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL2216745	IC50	6.41	6.41	393.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.08	5.88	829.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.37	5.35	4270.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.25	5.25	5600.0	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	=	3.0	nM	8.52	Inhibition of PI3Kdelta (unknown origin) assessed as reduction in ADP formation ...	27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	62.0	nM	7.21	Inhibition of human PI3Kdelta expressed in rat-1 fibroblasts assessed as reducti...	27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	393.0	nM	6.41	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	=	829.0	nM	6.08	Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol...	27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	2100.0	nM	5.68	Inhibition of human PI3Kalpha expressed in rat-1 fibroblasts assessed as reducti...	27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	4270.0	nM	5.37	Inhibition of recombinant PI3Kbeta (unknown origin) using phosphatidyl inositol ...	27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	4650.0	nM	5.33	Inhibition of human PI3Kbeta expressed in rat-1 fibroblasts assessed as reductio...	27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	5600.0	nM	5.25	Inhibition of PI3Kgamma (unknown origin) assessed as reduction in ADP formation ...	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
27563400	10.1021/acsmedchemlett.6b00119	Unchecked	1

Data from ChEMBL 36 via Core Engine