Compound Detail

CHEMBL5094393

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OCCNc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5094393
Phase	Preclinical
Structure Type	MOL
InChI Key	CLXWNZGRYHHFCR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

391.4

MW (Da)

1.39

ALogP

HBA

HBD

101.2

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.09	8.09	8.1	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	8.0	8.0	9.9	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	7.27	7.27	54.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	7.15	7.15	71.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	8.1	nM	8.09	Inhibition of human PI3Kdelta by TR-FRET based Adapta assay	34802837
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	9.9	nM	8.0	Inhibition of human PI3Kalpha by TR-FRET based Adapta assay	34802837
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	54.0	nM	7.27	Inhibition of human PI3Kgamma by TR-FRET based Adapta assay	34802837
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	71.0	nM	7.15	Inhibition of human PI3Kbeta by TR-FRET based Adapta assay	34802837

PubMed	DOI	Target Context	# Activities
34802837	10.1016/j.ejmech.2021.113996	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
34802837	10.1016/j.ejmech.2021.113996	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
34802837	10.1016/j.ejmech.2021.113996	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
34802837	10.1016/j.ejmech.2021.113996	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1

Data from ChEMBL 36 via Core Engine