Compound Detail

CHEMBL4281245

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Nc1cc(C(F)F)c(-c2nc(N3C4CCC3COC4)cc(N3C4CCC3COC4)n2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4281245
Phase	Preclinical
Structure Type	MOL
InChI Key	XAHVLNVFXWQAON-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

444.5

MW (Da)

2.79

ALogP

HBA

HBD

89.6

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.4

Ki 2 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase mTOR CHEMBL2842	Ki	7.22	7.22	60.0	1
Unchecked CHEMBL612545	IC50	6.4	6.295	395.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Ki	5.65	5.65	2230.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase mTOR	Ki	=	60.0	nM	7.22	Binding affinity to recombinant human GST-tagged mTOR catalytic domain (1360 to ...	30359003
Unchecked	IC50	=	395.0	nM	6.4	Inhibition of TORC1 in human A2058 cells assessed as decrease in S6 phosphorylat...	30359003
Unchecked	IC50	=	650.0	nM	6.19	Inhibition of TORC2 in human A2058 cells assessed as decrease in PKB/Akt phospho...	30359003
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Ki	=	2230.0	nM	5.65	Binding affinity to recombinant N-terminal His6-tagged P110alpha catalytic domai...	30359003

PubMed	DOI	Target Context	# Activities
30359003	10.1021/acs.jmedchem.8b01262	Unchecked	3
30359003	10.1021/acs.jmedchem.8b01262	Serine/threonine-protein kinase mTOR	1
30359003	10.1021/acs.jmedchem.8b01262	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1

Data from ChEMBL 36 via Core Engine