Compound Detail

CHEMBL1910989

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Cc1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1910989
Phase	Preclinical
Structure Type	MOL
InChI Key	JEDLLKZKXSMSBV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

381.4

MW (Da)

1.19

ALogP

HBA

HBD

81.4

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H23N7O2
MW	381.44
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	-1.21

Activity Summary

IC50 9 meas. best 7.46

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.46	7.46	35.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL2499	IC50	6.84	6.84	143.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.73	6.73	187.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.55	6.385	280.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.54	6.41	289.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.54	6.54	290.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.73	5.73	1860.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	35.0	nM	7.46	Inhibition of bovine recombinant PI3K p110delta expressed in Sf21 insect cells u...	21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	143.0	nM	6.84	Inhibition of mouse recombinant PI3K p110alpha expressed in Sf21 insect cells us...	21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	187.0	nM	6.73	Inhibition of PI3Kdelta (unknown origin) expressed in SF21 cells using phosphati...	23265896
NON-PROTEIN TARGET	IC50	=	280.0	nM	6.55	Antiproliferative activity against human NZB5 cells expressing wild type p110alp...	21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	289.0	nM	6.54	Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells usi...	21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	290.0	nM	6.54	Inhibition of PI3Kalpha (unknown origin) expressed in SF21 cells using phosphati...	23265896
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	523.0	nM	6.28	Inhibition of PI3Kbeta (unknown origin) expressed in SF21 cells using phosphatid...	23265896
NON-PROTEIN TARGET	IC50	=	600.0	nM	6.22	Antiproliferative activity against human NZOV9 cells expressing p110alpha kinase...	21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	1860.0	nM	5.73	Inhibition of PI3Kgamma (unknown origin) expressed in SF21 cells using phosphati...	23265896

Literature References

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
23265896	10.1016/j.bmcl.2012.11.076	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
23265896	10.1016/j.bmcl.2012.11.076	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
23265896	10.1016/j.bmcl.2012.11.076	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
23265896	10.1016/j.bmcl.2012.11.076	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1

Data from ChEMBL 36 via Core Engine