Compound Detail

CHEMBL3813906

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Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2nc(C(C)(C)O)n(CCO)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3813906
Phase	Preclinical
Structure Type	MOL
InChI Key	MJKNDQVAWMECBQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

414.5

MW (Da)

0.23

ALogP

HBA

HBD

148.3

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 8.52

EC50 1 meas. best 6.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Ki	8.52	8.52	3.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	6.48	6.48	330.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	Ki	6.02	6.02	950.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Ki	=	3.0	nM	8.52	Inhibition of recombinant PI3Kalpha (unknown origin) using dioctanoylglycerol-PI...	27096040
NON-PROTEIN TARGET	EC50	=	330.0	nM	6.48	Antiproliferative activity against human PC3 cells after 3 days by CellTitre-Glo...	27096040
Serine/threonine-protein kinase mTOR	Ki	=	950.0	nM	6.02	Inhibition of human recombinant mTOR (1360 to 2549 residues) expressed in insect...	27096040

PubMed	DOI	Target Context	# Activities
27096040	10.1021/acsmedchemlett.6b00005	ADMET	2
27096040	10.1021/acsmedchemlett.6b00005	NON-PROTEIN TARGET	1
27096040	10.1021/acsmedchemlett.6b00005	Serine/threonine-protein kinase mTOR	1
27096040	10.1021/acsmedchemlett.6b00005	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1

Data from ChEMBL 36 via Core Engine