Compound Detail

CHEMBL1762781

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Nc1cc(-n2c(Nc3cccc(O)c3)nc3ccccc32)ncn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1762781
Phase	Preclinical
Structure Type	MOL
InChI Key	HHSFFHPGHVJQOE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

318.3

MW (Da)

2.85

ALogP

HBA

HBD

101.9

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	6.96	6.2667	110.0	3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.0	6.0	1000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase mTOR	IC50	=	110.0	nM	6.96	Inhibition of mTOR assessed as inhibition of phosphorylation of 4EBP1 by Lantha-...	21376583
Serine/threonine-protein kinase mTOR	IC50	=	420.0	nM	6.38	Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation...	21376583
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	1000.0	nM	6.0	Inhibition of PI3Kalpha	21376583
Serine/threonine-protein kinase mTOR	IC50	=	3500.0	nM	5.46	Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation...	21376583

PubMed	DOI	Target Context	# Activities
21376583	10.1016/j.bmcl.2011.02.007	Serine/threonine-protein kinase mTOR	3
21376583	10.1016/j.bmcl.2011.02.007	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1

Data from ChEMBL 36 via Core Engine