Compound Detail

CHEMBL1911114

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COc1ccc2c(nc(C(F)F)n2-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1911114
Phase	Preclinical
Structure Type	MOL
InChI Key	JMCCNBLPWHIWCV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

463.4

MW (Da)

1.54

ALogP

HBA

HBD

110.9

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H23F2N7O4
MW	463.45
Aromatic Rings	3
Heavy Atoms	33
NP-Likeness	-0.75

Activity Summary

IC50 15 meas. best 9.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	9.52	9.52	0.3	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.7	8.7	2.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	8.17	7.765	6.7	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL2499	IC50	7.43	7.43	37.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.31	6.784	49.0	5
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	7.28	7.28	52.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.89	6.685	130.0	2
Molecular identity unknown CHEMBL612546	IC50	6.29	6.29	507.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	0.3	nM	9.52	Inhibition of bovine recombinant PI3K p110delta expressed in Sf21 insect cells u...	21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	2.0	nM	8.7	Inhibition of human His-tagged PI3K p110delta after 2 hrs by HTRF assay	21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	6.7	nM	8.17	Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells usi...	21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	37.0	nM	7.43	Inhibition of mouse recombinant PI3K p110alpha expressed in Sf21 insect cells us...	21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	44.0	nM	7.36	Inhibition of human His-tagged PI3K p110beta after 2 hrs by HTRF assay	21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	49.0	nM	7.31	Inhibition of human PI3K p110alpha helical domain E545K mutant after 2 hrs by HT...	21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	52.0	nM	7.28	Inhibition of human His-tagged PI3K p110gamma after 2 hrs by HTRF assay	21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	70.0	nM	7.16	Inhibition of human His-tagged PI3K p110alpha after 2 hrs by HTRF assay	21882832
NON-PROTEIN TARGET	IC50	=	130.0	nM	6.89	Antiproliferative activity against human NZOV9 cells expressing p110alpha kinase...	21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	158.0	nM	6.8	Inhibition of human His-tagged PI3K p110alpha H1047R mutant after 2 hrs by HTRF ...	21882832
NON-PROTEIN TARGET	IC50	=	334.0	nM	6.48	Antiproliferative activity against human NZB5 cells expressing wild type p110alp...	21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	378.0	nM	6.42	Inhibition of PIK3CA-mediated cell signaling in PTEN-deficient human U87MG cells...	21882832
Molecular identity unknown	IC50	=	507.0	nM	6.29	Inhibition of PIK3CA H1047R mutant-mediated cell signaling in human HCT116 cells...	21882832
Molecular identity unknown	IC50	=	515.0	nM	6.29	Inhibition of PIK3CA H1047R mutant-mediated cell signaling in human HCT116 cells...	21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	583.0	nM	6.23	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