Compound Detail

CHEMBL5564044

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O=C(Nc1ccc(-c2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cc1)Nc1ccc2c(c1)COC2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5564044
Phase	Preclinical
Structure Type	MOL
InChI Key	AVZAKRMYVPBYAL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

569.6

MW (Da)

3.59

ALogP

HBA

HBD

131.0

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 8 meas. best 8.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	8.92	8.92	1.2	1
MCF7 CHEMBL387	IC50	6.13	6.13	740.0	1
CNE-2 CHEMBL4296409	IC50	5.67	5.67	2130.0	1
HCT-116 CHEMBL394	IC50	5.65	5.65	2240.0	1
MDA-MB-231 CHEMBL400	IC50	5.64	5.64	2290.0	1
HepG2 CHEMBL395	IC50	5.46	5.46	3460.0	1
HeLa CHEMBL399	IC50	4.99	4.99	10270.0	1
L02 CHEMBL4296457	IC50	4.94	4.94	11560.0	1

Parameter	Value	Units	Species
AUC	3782.0	ng.hr.mL-1	Mus musculus
AUC	36490.0	ng.hr.mL-1	Mus musculus
AUC	3783.0	ng.hr.mL-1	Mus musculus
AUC	36544.0	ng.hr.mL-1	Mus musculus
Cmax	11.85	ug.mL-1	Mus musculus
Cmax	39.76	ug.mL-1	Mus musculus
T1/2	2.8	hr	Mus musculus
T1/2	5.0	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase mTOR	IC50	=	1.2	nM	8.92	Inhibition of mTOR (unknown origin) by Lance ultra assay	38661655
MCF7	IC50	=	740.0	nM	6.13	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	38661655
CNE-2	IC50	=	2130.0	nM	5.67	Antiproliferative activity against human CNE-2 cells assessed as inhibition of c...	38661655
HCT-116	IC50	=	2240.0	nM	5.65	Antiproliferative activity against human HCT-116 cells assessed as inhibition of...	38661655
MDA-MB-231	IC50	=	2290.0	nM	5.64	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	38661655
HepG2	IC50	=	3460.0	nM	5.46	Antiproliferative activity against human HepG2 cells assessed as inhibition of c...	38661655
HeLa	IC50	=	10270.0	nM	4.99	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	38661655
L02	IC50	=	11560.0	nM	4.94	Antiproliferative activity against human L02 cells assessed as inhibition of cel...	38661655

PubMed	DOI	Target Context	# Activities
38661655	10.1021/acs.jmedchem.4c00173	ADMET	45
38661655	10.1021/acs.jmedchem.4c00173	MCF7	25
38661655	10.1021/acs.jmedchem.4c00173	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	2
38661655	10.1021/acs.jmedchem.4c00173	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	2
38661655	10.1021/acs.jmedchem.4c00173	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	2
38661655	10.1021/acs.jmedchem.4c00173	CNE-2	1
38661655	10.1021/acs.jmedchem.4c00173	Voltage-gated inwardly rectifying potassium channel KCNH2	1
38661655	10.1021/acs.jmedchem.4c00173	Cytochrome P450 1A2	1
38661655	10.1021/acs.jmedchem.4c00173	mTORC2	1
38661655	10.1021/acs.jmedchem.4c00173	mTORC1	1
38661655	10.1021/acs.jmedchem.4c00173	RAC-alpha serine/threonine-protein kinase	1
38661655	10.1021/acs.jmedchem.4c00173	Eukaryotic translation initiation factor 4E-binding protein 1	1
38661655	10.1021/acs.jmedchem.4c00173	Ribosomal protein S6 kinase beta-1	1
38661655	10.1021/acs.jmedchem.4c00173	Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta	1
38661655	10.1021/acs.jmedchem.4c00173	L02	1
38661655	10.1021/acs.jmedchem.4c00173	HCT-116	1
38661655	10.1021/acs.jmedchem.4c00173	HeLa	1
38661655	10.1021/acs.jmedchem.4c00173	HepG2	1
38661655	10.1021/acs.jmedchem.4c00173	MDA-MB-231	1
38661655	10.1021/acs.jmedchem.4c00173	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1

Data from ChEMBL 36 via Core Engine