Compound Detail

CHEMBL5085515

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NC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)Nc2ccc(-c3cc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5085515
Phase	Preclinical
Structure Type	MOL
InChI Key	RUJFGLKBIIUMIB-SANMLTNESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

600.7

MW (Da)

2.55

ALogP

HBA

HBD

155.2

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	8.13	8.13	7.4	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.86	7.86	13.8	1
CNE-2 CHEMBL4296409	IC50	5.71	5.71	1950.0	1
MCF7 CHEMBL387	IC50	5.1	5.1	7890.0	1
HCT-116 CHEMBL394	IC50	5.09	5.09	8040.0	1
MDA-MB-231 CHEMBL400	IC50	4.95	4.95	11280.0	1
HeLa CHEMBL399	IC50	4.87	4.87	13500.0	1
HepG2 CHEMBL395	IC50	4.62	4.62	24150.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase mTOR	IC50	=	7.4	nM	8.13	Inhibition of mTOR (unknown origin) using U-Light-4E-BP1 peptide as a substrate ...	34971874
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	13.8	nM	7.86	Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ...	34971874
CNE-2	IC50	=	1950.0	nM	5.71	Antiproliferative activity against human CNE-2 cells assessed as reduction in ce...	34971874
MCF7	IC50	=	7890.0	nM	5.1	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	34971874
HCT-116	IC50	=	8040.0	nM	5.09	Antiproliferative activity against human HCT-116 cells assessed as reduction in ...	34971874
MDA-MB-231	IC50	=	11280.0	nM	4.95	Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ...	34971874
HeLa	IC50	=	13500.0	nM	4.87	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	34971874
HepG2	IC50	=	24150.0	nM	4.62	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	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	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
34971874	10.1016/j.ejmech.2021.114055	HepG2	1

Data from ChEMBL 36 via Core Engine