Compound Detail

CHEMBL4101075

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CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)c2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4101075
Phase	Preclinical
Structure Type	MOL
InChI Key	NHTBEIFBWSUCGT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

484.5

MW (Da)

3.07

ALogP

HBA

HBD

97.6

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.26

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.26	7.7733	5.5	3
B-cell CHEMBL614701	IC50	7.77	7.77	17.0	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	=	5.5	nM	8.26	Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated fo...	28108251
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...	-
B-cell	IC50	=	17.0	nM	7.77	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	=	143.0	nM	6.84	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