Compound Detail

CHEMBL5268567

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Cc1nc2c(N)cc(N3CCOCC3)nn2c1Cc1cccc(F)c1C1CCNCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5268567
Phase	Preclinical
Structure Type	MOL
InChI Key	QIDVCXQDTQASFN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

424.5

MW (Da)

2.65

ALogP

HBA

HBD

80.7

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 9.3

Kd 4 meas. best 9.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	9.3	9.3	0.5	1
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta CHEMBL5554	Kd	9.3	9.3	0.5	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.43	6.43	372.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Kd	6.43	6.43	372.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.7	5.7	2012.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.56	5.56	2754.0	1
Unchecked CHEMBL612545	Kd	5.56	5.56	2754.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Kd	5.3	5.3	5012.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	0.5	nM	9.3	Inhibition of PI3Kbeta (unknown origin)	34607244
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta	Kd	=	0.5	nM	9.3	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	372.0	nM	6.43	Inhibition of PI3Kdelta (unknown origin)	34607244
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Kd	=	372.0	nM	6.43	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	2012.0	nM	5.7	Inhibition of PI3Kgamma (unknown origin)	34607244
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	2754.0	nM	5.56	Inhibition of PI3Kalpha (unknown origin)	34607244
Unchecked	Kd	=	2754.0	nM	5.56	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Kd	=	5012.0	nM	5.3	KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ...	-

PubMed	DOI	Target Context	# Activities
34607244	10.1016/j.ejmech.2021.113867	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
34607244	10.1016/j.ejmech.2021.113867	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
34607244	10.1016/j.ejmech.2021.113867	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
34607244	10.1016/j.ejmech.2021.113867	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1

Data from ChEMBL 36 via Core Engine