Compound Detail

CHEMBL4081613

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C[C@@H]1OC(C)(C)C(=O)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)[C@@H]1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4081613
Phase	Preclinical
Structure Type	MOL
InChI Key	HNKLUXSZXIDIAN-NEPJUHHUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

458.4

MW (Da)

3.79

ALogP

HBA

HBD

109.5

PSA (Å²)

0.63

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	7.6067	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	=	91.0	nM	7.04	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	=	210.0	nM	6.68	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

Data from ChEMBL 36 via Core Engine