Compound Detail

CHEMBL5079887

Enter ChEMBL ID:

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

NC(=O)C1CCCCN1C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5079887
Phase	Preclinical
Structure Type	MOL
InChI Key	VMHNPQBHRSGIGZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

615.7

MW (Da)

2.34

ALogP

HBA

HBD

168.1

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 8.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	8.8	8.8	1.6	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	8.52	8.52	3.0	1
CNE-2 CHEMBL4296409	IC50	5.76	5.76	1740.0	1
HCT-116 CHEMBL394	IC50	5.42	5.42	3780.0	1
MDA-MB-231 CHEMBL400	IC50	5.25	5.25	5640.0	1
HeLa CHEMBL399	IC50	4.99	4.99	10340.0	1
HepG2 CHEMBL395	IC50	4.78	4.78	16580.0	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	=	1.6	nM	8.8	Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ...	34971874
Serine/threonine-protein kinase mTOR	IC50	=	3.0	nM	8.52	Inhibition of mTOR (unknown origin) using U-Light-4E-BP1 peptide as a substrate ...	34971874
CNE-2	IC50	=	1740.0	nM	5.76	Antiproliferative activity against human CNE-2 cells assessed as reduction in ce...	34971874
HCT-116	IC50	=	3780.0	nM	5.42	Antiproliferative activity against human HCT-116 cells assessed as reduction in ...	34971874
MDA-MB-231	IC50	=	5640.0	nM	5.25	Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ...	34971874
HeLa	IC50	=	10340.0	nM	4.99	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	34971874
HepG2	IC50	=	16580.0	nM	4.78	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	HepG2	1

Data from ChEMBL 36 via Core Engine