Compound Detail

CHEMBL4574170

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Nc1ncnn2c(-c3cccc(C4(N5CCOCC5)COC4)c3)cc(-c3ccnn3C3CCOCC3)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4574170
Phase	Preclinical
Structure Type	MOL
InChI Key	XNBJUATXKWRXPO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

501.6

MW (Da)

2.75

ALogP

HBA

HBD

105.0

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
B cell CHEMBL5314312	IC50	9.0	9.0	1.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.52	8.2933	3.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
B cell	IC50	=	1.0	nM	9.0	Antiproliferative activity against human B cells by thymidine incorporation assa...	27476421
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	3.0	nM	8.52	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	=	4.0	nM	8.4	Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated fo...	27476421
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	11.0	nM	7.96	Inhibition of PI3Kdelta in BCR-stimulated human B cells assessed as suppression ...	27476421

PubMed	DOI	Target Context	# Activities
27476421	10.1016/j.bmcl.2016.07.047	Unchecked	3
27476421	10.1016/j.bmcl.2016.07.047	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	2
27476421	10.1016/j.bmcl.2016.07.047	ADMET	2
27476421	10.1016/j.bmcl.2016.07.047	B cell	1

Data from ChEMBL 36 via Core Engine