Compound Detail

CHEMBL5091543

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NC(=O)C1CCCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5091543
Phase	Preclinical
Structure Type	MOL
InChI Key	IBSJBEZUWZZXIZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

615.7

MW (Da)

2.19

ALogP

HBA

HBD

168.1

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 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	8.68	8.68	2.1	1
HepG2 CHEMBL395	IC50	6.89	6.89	130.0	1
A-431 CHEMBL614069	IC50	6.62	6.62	242.0	1
MDA-MB-231 CHEMBL400	IC50	6.6	6.6	250.0	1
BaF3 CHEMBL614524	IC50	6.53	6.53	294.0	1
NCI-H1975 CHEMBL614348	IC50	6.22	6.22	601.0	1
HCT-116 CHEMBL394	IC50	6.13	6.13	740.0	1
MCF7 CHEMBL387	IC50	5.64	5.64	2290.0	1
HeLa CHEMBL399	IC50	5.01	5.01	9690.0	1
CNE-2 CHEMBL4296409	IC50	4.99	4.99	10240.0	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	=	2.1	nM	8.68	Inhibition of mTOR (unknown origin) using U-Light-4E-BP1 peptide as a substrate ...	34971874
HepG2	IC50	=	130.0	nM	6.89	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	34971874
A-431	IC50	=	242.0	nM	6.62	Antiproliferative activity against human A431 cells harboring wild type EGFR mut...	34971874
MDA-MB-231	IC50	=	250.0	nM	6.6	Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ...	34971874
BaF3	IC50	=	294.0	nM	6.53	Antiproliferative activity against mouse BaF3 cells harboring EGFR L858R/T790M/C...	34971874
NCI-H1975	IC50	=	601.0	nM	6.22	Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7...	34971874
HCT-116	IC50	=	740.0	nM	6.13	Antiproliferative activity against human HCT-116 cells assessed as reduction in ...	34971874
MCF7	IC50	=	2290.0	nM	5.64	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	34971874
HeLa	IC50	=	9690.0	nM	5.01	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	34971874
CNE-2	IC50	=	10240.0	nM	4.99	Antiproliferative activity against human CNE-2 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
34971874	10.1016/j.ejmech.2021.114055	A-431	1
34971874	10.1016/j.ejmech.2021.114055	NCI-H1975	1
34971874	10.1016/j.ejmech.2021.114055	BaF3	1

Data from ChEMBL 36 via Core Engine