Compound Detail

CHEMBL4076137

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CC(=O)N1CCN(c2cccc(-c3cc(-c4nnc(C)s4)c4c(N)ncnn34)c2)C(=O)C1(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4076137
Phase	Preclinical
Structure Type	MOL
InChI Key	PZSHUFVSJWQTSD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

476.6

MW (Da)

2.78

ALogP

HBA

HBD

122.6

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.48	7.8333	3.3	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	=	3.3	nM	8.48	Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate after 3 hrs ...	28541707
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	6.0	nM	8.22	ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Prox...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	160.0	nM	6.8	Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgD-m...	28541707

PubMed	DOI	Target Context	# Activities
28541707	10.1021/acs.jmedchem.7b00618	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	2
28541707	10.1021/acs.jmedchem.7b00618	Unchecked	2
28541707	10.1021/acs.jmedchem.7b00618	ADMET	2

Data from ChEMBL 36 via Core Engine