Compound Detail

CHEMBL2348864

Enter ChEMBL ID:

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

O=C1CN(CCC2CCOCC2)c2nc(-c3ccc(-c4nc[nH]n4)cc3)cnc2N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2348864
Phase	Preclinical
Structure Type	MOL
InChI Key	MLNSAGOBCFMEKI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

405.5

MW (Da)

2.50

ALogP

HBA

HBD

108.9

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 8.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	8.1	7.89	8.0	3
mTORC1 CHEMBL4296661	IC50	8.1	7.72	8.0	2
Unchecked CHEMBL612545	IC50	7.47	7.47	34.0	2
mTORC2 CHEMBL4523999	IC50	7.34	7.34	46.0	1
PC-3 CHEMBL390	IC50	6.83	6.83	148.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.28	6.28	526.0	3

Parameter	Value	Units	Species
CL	13.8	mL.min-1.kg-1	Rattus norvegicus
Cmax	2.13	nM	Rattus norvegicus
F	-	%	Rattus norvegicus
Tmax	-	-	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase mTOR	IC50	=	8.0	nM	8.1	Inhibition of recombinant mTOR (unknown origin) using GST-p70S6 as substrate aft...	23414803
Serine/threonine-protein kinase mTOR	IC50	=	8.0	nM	8.1	Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay	26083478
mTORC1	IC50	=	8.0	nM	8.1	Inhibition of mTORC1 (unknown origin)	35688004
Unchecked	IC50	=	34.0	nM	7.47	Inhibition of mTORC2 in human PC3 cells assessed as inhibition of AKTS473 phosph...	23414803
Unchecked	IC50	=	34.0	nM	7.47	Inhibition of mTORC2 in human PC3 cells assessed as inhibition of AKT phosphoryl...	26102506
Serine/threonine-protein kinase mTOR	IC50	=	34.0	nM	7.47	Inhibition of mTOR (unknown origin)	35688004
mTORC1	IC50	=	46.0	nM	7.34	Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphoryla...	23414803
mTORC2	IC50	=	46.0	nM	7.34	Inhibition of mTORC2 (unknown origin)	35688004
PC-3	IC50	=	148.0	nM	6.83	Cytotoxicity against human PC3 cells assessed as growth inhibition after 3 days ...	23414803
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	526.0	nM	6.28	Inhibition of PI3Kalpha (unknown origin) by mobility shift assay	23414803
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	530.0	nM	6.28	Inhibition of PI3K-alpha (unknown origin) by mobility shift assay	26083478
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	526.0	nM	6.28	Inhibition of PI3Kalpha (unknown origin)	35688004

PubMed	DOI	Target Context	# Activities
23414803	10.1016/j.bmcl.2013.01.110	Unchecked	2
26083478	10.1021/acs.jmedchem.5b00626	Rattus norvegicus	2
26083478	10.1021/acs.jmedchem.5b00626	Unchecked	1
35688004	10.1016/j.ejmech.2022.114498	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
35688004	10.1016/j.ejmech.2022.114498	Serine/threonine-protein kinase mTOR	1
35688004	10.1016/j.ejmech.2022.114498	mTORC2	1
35688004	10.1016/j.ejmech.2022.114498	mTORC1	1
26083478	10.1021/acs.jmedchem.5b00626	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
26083478	10.1021/acs.jmedchem.5b00626	Serine/threonine-protein kinase mTOR	1
26083478	10.1021/acs.jmedchem.5b00626	ADMET	1
26102506	10.1021/acs.jmedchem.5b00627	Rattus norvegicus	1
26102506	10.1021/acs.jmedchem.5b00627	Unchecked	1
23414803	10.1016/j.bmcl.2013.01.110	Rattus norvegicus	1
23414803	10.1016/j.bmcl.2013.01.110	Serine/threonine-protein kinase mTOR	1
23414803	10.1016/j.bmcl.2013.01.110	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
23414803	10.1016/j.bmcl.2013.01.110	mTORC1	1
23414803	10.1016/j.bmcl.2013.01.110	PC-3	1

Data from ChEMBL 36 via Core Engine