Compound Detail

CHEMBL5084675

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NC(=O)[C@@H]1CC(O)CN1C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5084675
Phase	Preclinical
Structure Type	MOL
InChI Key	LILBAKYEAUUWIF-CGAIIQECSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

617.7

MW (Da)

0.92

ALogP

HBA

HBD

188.4

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C30H35N9O6
MW	617.67
Aromatic Rings	3
Heavy Atoms	45
NP-Likeness	-1.16

Activity Summary

IC50 13 meas. best 8.66

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	8.66	8.66	2.2	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	8.26	8.26	5.5	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	7.92	7.92	11.9	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	7.79	7.79	16.1	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	7.0	7.0	98.8	1
BaF3 CHEMBL614524	IC50	5.57	5.57	2694.0	1
HepG2 CHEMBL395	IC50	5.5	5.5	3190.0	1
HCT-116 CHEMBL394	IC50	5.32	5.32	4810.0	1
CNE-2 CHEMBL4296409	IC50	5.27	5.27	5420.0	1
NCI-H1975 CHEMBL614348	IC50	5.26	5.26	5454.0	1
A-431 CHEMBL614069	IC50	5.2	5.2	6382.0	1
HeLa CHEMBL399	IC50	4.87	4.87	13530.0	1
MDA-MB-231 CHEMBL400	IC50	4.41	4.41	39050.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase mTOR	IC50	=	2.2	nM	8.66	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	=	5.5	nM	8.26	Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ...	34971874
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	11.9	nM	7.92	Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate in presence of A...	34971874
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	16.1	nM	7.79	Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate in presence of ...	34971874
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	98.8	nM	7.0	Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate in presence of ...	34971874
BaF3	IC50	=	2694.0	nM	5.57	Antiproliferative activity against mouse BaF3 cells harboring EGFR L858R/T790M/C...	34971874
HepG2	IC50	=	3190.0	nM	5.5	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	34971874
HCT-116	IC50	=	4810.0	nM	5.32	Antiproliferative activity against human HCT-116 cells assessed as reduction in ...	34971874
CNE-2	IC50	=	5420.0	nM	5.27	Antiproliferative activity against human CNE-2 cells assessed as reduction in ce...	34971874
NCI-H1975	IC50	=	5454.0	nM	5.26	Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7...	34971874
A-431	IC50	=	6382.0	nM	5.2	Antiproliferative activity against human A431 cells harboring wild type EGFR mut...	34971874
HeLa	IC50	=	13530.0	nM	4.87	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	34971874
MDA-MB-231	IC50	=	39050.0	nM	4.41	Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ...	34971874

Literature References

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	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