Compound Detail

CHEMBL5091789

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

NC(=O)[C@H]1CCCN1C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5091789
Phase	Preclinical
Structure Type	MOL
InChI Key	XDXZHIQVJAQRGY-XMMPIXPASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

601.7

MW (Da)

1.95

ALogP

HBA

HBD

168.1

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 9.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	9.22	9.22	0.6	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	8.64	8.64	2.3	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	8.49	8.49	3.2	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	8.13	8.13	7.4	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	7.89	7.89	13.0	1
CNE-2 CHEMBL4296409	IC50	6.75	6.75	180.0	1
HCT-116 CHEMBL394	IC50	6.54	6.54	290.0	1
MDA-MB-231 CHEMBL400	IC50	5.13	5.13	7350.0	1
HeLa CHEMBL399	IC50	4.99	4.99	10360.0	1
MCF7 CHEMBL387	IC50	4.98	4.98	10440.0	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	=	0.6	nM	9.22	Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ...	34971874
Serine/threonine-protein kinase mTOR	IC50	=	2.3	nM	8.64	Inhibition of mTOR (unknown origin) using U-Light-4E-BP1 peptide as a substrate ...	34971874
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	3.2	nM	8.49	Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate in presence of A...	34971874
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	7.4	nM	8.13	Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate in presence of ...	34971874
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	13.0	nM	7.89	Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate in presence of ...	34971874
CNE-2	IC50	=	180.0	nM	6.75	Antiproliferative activity against human CNE-2 cells assessed as reduction in ce...	34971874
HCT-116	IC50	=	290.0	nM	6.54	Antiproliferative activity against human HCT-116 cells assessed as reduction in ...	34971874
MDA-MB-231	IC50	=	7350.0	nM	5.13	Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ...	34971874
HeLa	IC50	=	10360.0	nM	4.99	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	34971874
MCF7	IC50	=	10440.0	nM	4.98	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	34971874

PubMed	DOI	Target Context	# Activities
34971874	10.1016/j.ejmech.2021.114055	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
34971874	10.1016/j.ejmech.2021.114055	Serine/threonine-protein kinase mTOR	1
34971874	10.1016/j.ejmech.2021.114055	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
34971874	10.1016/j.ejmech.2021.114055	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
34971874	10.1016/j.ejmech.2021.114055	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
34971874	10.1016/j.ejmech.2021.114055	MDA-MB-231	1
34971874	10.1016/j.ejmech.2021.114055	HeLa	1
34971874	10.1016/j.ejmech.2021.114055	CNE-2	1
34971874	10.1016/j.ejmech.2021.114055	HCT-116	1
34971874	10.1016/j.ejmech.2021.114055	MCF7	1

Data from ChEMBL 36 via Core Engine