Compound Detail

CHEMBL4065999

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C[C@@H]1COC(C)(C)C(=O)N1c1cc(-c2cc(Cl)c3c(N)ncnn23)ccc1C#N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4065999
Phase	Preclinical
Structure Type	MOL
InChI Key	YGJWJMZUNWDBHI-LLVKDONJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

410.9

MW (Da)

3.03

ALogP

HBA

HBD

109.5

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	9.1	7.79	0.8	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	0.8	nM	9.1	Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled...	28209465
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	45.0	nM	7.35	Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction i...	28209465
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	120.0	nM	6.92	Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction i...	28209465

PubMed	DOI	Target Context	# Activities
28209465	10.1016/j.bmcl.2017.01.077	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	3
28209465	10.1016/j.bmcl.2017.01.077	Unchecked	3
28209465	10.1016/j.bmcl.2017.01.077	Liver	3

Data from ChEMBL 36 via Core Engine