Compound Detail

CHEMBL4291199

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COC(OC)c1cc(N)ncc1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4291199
Phase	Preclinical
Structure Type	MOL
InChI Key	YSFQYSLOBUGVPA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

417.5

MW (Da)

0.48

ALogP

HBA

HBD

121.0

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.92

Ki 2 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Ki	6.89	6.89	129.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	Ki	6.32	6.32	474.0	1
Unchecked CHEMBL612545	IC50	5.92	5.8	1198.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Ki	=	129.0	nM	6.89	Binding affinity to recombinant N-terminal His6-tagged P110alpha catalytic domai...	30359003
Serine/threonine-protein kinase mTOR	Ki	=	474.0	nM	6.32	Binding affinity to recombinant human GST-tagged mTOR catalytic domain (1360 to ...	30359003
Unchecked	IC50	=	1198.0	nM	5.92	Inhibition of TORC2 in human A2058 cells assessed as decrease in PKB/Akt phospho...	30359003
Unchecked	IC50	=	2109.0	nM	5.68	Inhibition of TORC1 in human A2058 cells assessed as decrease in S6 phosphorylat...	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