Compound Detail

CHEMBL1911011

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CNC(=O)c1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1911011
Phase	Preclinical
Structure Type	MOL
InChI Key	BFDFCPSCYMWBHG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

474.5

MW (Da)

1.18

ALogP

HBA

HBD

110.5

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.3	6.81	50.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL2499	IC50	6.53	6.53	296.0	1
Unchecked CHEMBL612545	IC50	6.0	6.0	1000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	50.0	nM	7.3	Antiproliferative activity against human NZOV9 cells expressing p110alpha kinase...	21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	296.0	nM	6.53	Inhibition of mouse recombinant PI3K p110alpha expressed in Sf21 insect cells us...	21882832
NON-PROTEIN TARGET	IC50	=	480.0	nM	6.32	Antiproliferative activity against human NZB5 cells expressing wild type p110alp...	21882832
Unchecked	IC50	=	1000.0	nM	6.0	Inhibition of bovine recombinant PI3K p110delta expressed in Sf21 insect cells u...	21882832

PubMed	DOI	Target Context	# Activities
21882832	10.1021/jm200688y	NON-PROTEIN TARGET	2
21882832	10.1021/jm200688y	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
21882832	10.1021/jm200688y	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
21882832	10.1021/jm200688y	Unchecked	1

Data from ChEMBL 36 via Core Engine