Compound Detail

CHEMBL1765713

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Cn1cc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)cc5C(F)(F)F)c4c3c2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1765713
Phase	Preclinical
Structure Type	MOL
InChI Key	QIOIARAAQRUJPM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

438.4

MW (Da)

5.10

ALogP

HBA

HBD

52.7

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.6

IC50 1 meas. best 6.97

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.97	6.97	107.5	1
Serine/threonine-protein kinase mTOR CHEMBL1255165	EC50	6.6	6.6	250.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	EC50	5.9	5.9	1250.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	107.5	nM	6.97	Inhibition of human mTOR complex 1 after 30 mins by FRET assay	21322566
Serine/threonine-protein kinase mTOR	EC50	=	250.0	nM	6.6	Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at T...	21322566
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	EC50	=	1250.0	nM	5.9	Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed...	21322566

PubMed	DOI	Target Context	# Activities
21322566	10.1021/jm101520v	Serine/threonine-protein kinase mTOR	1
21322566	10.1021/jm101520v	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
21322566	10.1021/jm101520v	Unchecked	1

Data from ChEMBL 36 via Core Engine