Compound Detail

CHEMBL1922091

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Cc1c(CN2CCN(C(=O)[C@H](C)N)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1922091
Phase	Preclinical
Structure Type	MOL
InChI Key	NOXQEXHGLFKCLC-HNNXBMFYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

497.6

MW (Da)

0.87

ALogP

HBA

HBD

139.6

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.68

Ki 1 meas. best 8.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	8.68	8.68	2.1	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.62	8.62	2.4	1
Serine/threonine-protein kinase mTOR CHEMBL2842	Ki	8.2	8.2	6.3	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	7.54	7.54	29.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	7.43	7.43	37.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.33	6.33	472.0	1
PC-3 CHEMBL390	IC50	6.25	6.25	556.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	2.1	nM	8.68	Inhibition of PI3K subunit p110alpha assessed as formation of phosphatidylinosit...	21981714
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	2.4	nM	8.62	Inhibition of PI3K subunit p110delta assessed as formation of phosphatidylinosit...	21981714
Serine/threonine-protein kinase mTOR	Ki	=	6.3	nM	8.2	Inhibition of human recombinant mTOR expressed in insect cells assessed as phosp...	21981714
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	29.0	nM	7.54	Inhibition of PI3K subunit p110beta assessed as formation of phosphatidylinositi...	21981714
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	37.0	nM	7.43	Inhibition of PI3K subunit p110gamma assessed as formation of phosphatidylinosit...	21981714
NON-PROTEIN TARGET	IC50	=	472.0	nM	6.33	Antiproliferative activity against human MCF7.1 cells expressing HER2 gene after...	21981714
PC-3	IC50	=	556.0	nM	6.25	Antiproliferative activity against human PC3 cells after overnight incubation by...	21981714

PubMed	DOI	Target Context	# Activities
21981714	10.1021/jm2009327	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
21981714	10.1021/jm2009327	Serine/threonine-protein kinase mTOR	1
21981714	10.1021/jm2009327	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
21981714	10.1021/jm2009327	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
21981714	10.1021/jm2009327	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
21981714	10.1021/jm2009327	PC-3	1
21981714	10.1021/jm2009327	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine