Compound Detail

CHEMBL3949883

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

NCCC1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3949883
Phase	Preclinical
Structure Type	MOL
InChI Key	VFXKRHROIHCRIA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

458.5

MW (Da)

2.55

ALogP

HBA

HBD

98.2

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.72	6.72	190.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.0	6.0	1000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	190.0	nM	6.72	Inhibition of PI3Kbeta (unknown origin) expressed in Escherichia coli-infected f...	27387421
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	1000.0	nM	6.0	Inhibition of PI3Kdelta (unknown origin) expressed in Escherichia coli-infected ...	27387421

PubMed	DOI	Target Context	# Activities
27387421	10.1016/j.ejmech.2016.06.010	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	4
27387421	10.1016/j.ejmech.2016.06.010	Proteinase-activated receptor 1	1
27387421	10.1016/j.ejmech.2016.06.010	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1

Data from ChEMBL 36 via Core Engine