Compound Detail

CHEMBL1765605

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Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1765605
Phase	Preclinical
Structure Type	MOL
InChI Key	MXRMEHBVJBSIPI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

450.4

MW (Da)

5.34

ALogP

HBA

HBD

73.8

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 9.0

IC50 1 meas. best 8.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase mTOR CHEMBL1255165	EC50	9.0	9.0	1.0	1
Unchecked CHEMBL612545	IC50	8.54	8.54	2.9	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	EC50	6.6	6.6	250.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase mTOR	EC50	=	1.0	nM	9.0	Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at T...	21322566
Unchecked	IC50	=	2.9	nM	8.54	Inhibition of human mTOR complex 1 after 30 mins by FRET assay	21322566
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	EC50	=	250.0	nM	6.6	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	Unchecked	1
21322566	10.1021/jm101520v	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1

Data from ChEMBL 36 via Core Engine