Compound Detail

CHEMBL5967979

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C[C@@H]1COC(=O)N1c1cn2c(n1)-c1ccc(N[C@H](C(N)=O)C3CC3)cc1OCC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5967979
Phase	Preclinical
Structure Type	MOL
InChI Key	OEIOLSPGSQHWDG-DIFFPNOSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

397.4

MW (Da)

1.96

ALogP

HBA

HBD

111.7

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Ki 8 meas. best 9.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Ki	9.33	9.33	0.5	1
Unchecked CHEMBL612545	Ki	9.33	9.33	0.5	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Ki	6.71	6.625	197.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Ki	6.71	6.625	197.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	Ki	6.09	6.09	813.0	1
Phosphatidylinositol 3-kinase regulatory subunit beta CHEMBL4437	Ki	6.09	6.09	813.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.464	nM	9.33	p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for deter...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Ki	=	0.464	nM	9.33	Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms b...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Ki	=	197.0	nM	6.71	p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for deter...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Ki	=	197.0	nM	6.71	Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms b...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Ki	=	289.0	nM	6.54	p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for deter...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Ki	=	289.0	nM	6.54	Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms b...	-
Phosphatidylinositol 3-kinase regulatory subunit beta	Ki	=	813.0	nM	6.09	p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for deter...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	Ki	=	813.0	nM	6.09	Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms b...	-

Data from ChEMBL 36 via Core Engine