Compound Detail

CHEMBL4072750

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C[C@@H]1CN(C2COC2)C[C@H](C)N1c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4072750
Phase	Preclinical
Structure Type	MOL
InChI Key	VNIPBGOGRAAHLT-BGYRXZFFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

528.7

MW (Da)

3.49

ALogP

HBA

HBD

99.0

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.02	7.365	9.6	2
B-cell CHEMBL614701	IC50	7.41	7.41	39.0	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	=	9.6	nM	8.02	Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated fo...	28108251
B-cell	IC50	=	39.0	nM	7.41	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	=	193.0	nM	6.71	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