Compound Detail

CHEMBL1911002

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FC(F)Oc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1911002
Phase	Preclinical
Structure Type	MOL
InChI Key	PJLRZCKJQYTSNY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

483.4

MW (Da)

2.42

ALogP

HBA

HBD

90.7

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H21F4N7O3
MW	483.43
Aromatic Rings	3
Heavy Atoms	34
NP-Likeness	-1.25

Activity Summary

IC50 14 meas. best 8.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	8.52	7.534	3.0	5
Unchecked CHEMBL612545	IC50	8.13	8.13	7.4	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL2499	IC50	7.58	7.58	26.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.55	7.44	28.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	7.47	7.47	34.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	7.25	7.25	56.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	7.25	7.25	56.0	1
Molecular identity unknown CHEMBL612546	IC50	6.42	6.4	381.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	3.0	nM	8.52	Inhibition of human PI3K p110alpha helical domain E545K mutant after 2 hrs by HT...	21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	4.7	nM	8.33	Inhibition of human His-tagged PI3K p110alpha after 2 hrs by HTRF assay	21882832
Unchecked	IC50	=	7.4	nM	8.13	Inhibition of bovine recombinant PI3K p110delta expressed in Sf21 insect cells u...	21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	8.5	nM	8.07	Inhibition of human His-tagged PI3K p110alpha H1047R mutant after 2 hrs by HTRF ...	21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	26.0	nM	7.58	Inhibition of mouse recombinant PI3K p110alpha expressed in Sf21 insect cells us...	21882832
NON-PROTEIN TARGET	IC50	=	28.0	nM	7.55	Antiproliferative activity against human NZOV9 cells expressing p110alpha kinase...	21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	34.0	nM	7.47	Inhibition of human His-tagged PI3K p110delta after 2 hrs by HTRF assay	21882832
NON-PROTEIN TARGET	IC50	=	47.0	nM	7.33	Antiproliferative activity against human NZB5 cells expressing wild type p110alp...	21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	56.0	nM	7.25	Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells usi...	21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	56.0	nM	7.25	Inhibition of human His-tagged PI3K p110gamma after 2 hrs by HTRF assay	21882832
Molecular identity unknown	IC50	=	381.0	nM	6.42	Inhibition of PIK3CA H1047R mutant-mediated cell signaling in human HCT116 cells...	21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	418.0	nM	6.38	Inhibition of PIK3CA-mediated cell signaling in PTEN-deficient human U87MG cells...	21882832
Molecular identity unknown	IC50	=	415.0	nM	6.38	Inhibition of PIK3CA H1047R mutant-mediated cell signaling in human HCT116 cells...	21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	427.0	nM	6.37	Inhibition of PIK3CA-mediated cell signaling in PTEN-deficient human U87MG cells...	21882832

Literature References

PubMed	DOI	Target Context	# Activities
21882832	10.1021/jm200688y	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	6
21882832	10.1021/jm200688y	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	2
21882832	10.1021/jm200688y	NON-PROTEIN TARGET	2
21882832	10.1021/jm200688y	Molecular identity unknown	2
21882832	10.1021/jm200688y	Unchecked	1
21882832	10.1021/jm200688y	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
21882832	10.1021/jm200688y	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1

Data from ChEMBL 36 via Core Engine