Compound Detail

CHEMBL4091906

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C[C@@H]1CN(C(=O)C(C)(C)O)C[C@H](C)N1c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4091906
Phase	Preclinical
Structure Type	MOL
InChI Key	NMPCSALLBCPIRX-BGYRXZFFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

558.7

MW (Da)

3.39

ALogP

HBA

HBD

127.0

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.41	7.7833	3.9	3
B-cell CHEMBL614701	IC50	7.55	7.55	28.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	3.9	nM	8.41	Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated fo...	28108251
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	4.0	nM	8.4	ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Prox...	-
B-cell	IC50	=	28.0	nM	7.55	Antiproliferative activity against human B cells after 72 hrs by [3H]thymidine i...	28108251
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	291.0	nM	6.54	Inhibition of PI3Kdelta in human whole blood assessed as suppression of CD69 exp...	28108251

PubMed	DOI	Target Context	# Activities
28108251	10.1016/j.bmcl.2017.01.016	Unchecked	3
28108251	10.1016/j.bmcl.2017.01.016	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	2
28108251	10.1016/j.bmcl.2017.01.016	B-cell	1

Data from ChEMBL 36 via Core Engine