Compound Detail

CHEMBL3770140

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CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(OCC(N)=O)cc1OCC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3770140
Phase	Preclinical
Structure Type	MOL
InChI Key	JXRZBELPXXKPDY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

368.4

MW (Da)

1.65

ALogP

HBA

HBD

110.1

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.7

Ki 1 meas. best 9.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Ki	9.52	9.52	0.3	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	6.7	6.7	200.0	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	=	0.3	nM	9.52	Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by...	26741947
NON-PROTEIN TARGET	EC50	=	200.0	nM	6.7	Antiproliferative activity against human MCF7-neo/Her2 cells after 3 days by lum...	26741947
NON-PROTEIN TARGET	EC50	=	200.0	nM	6.7	Antiproliferative activity against human PC3 cells after 4 days by luminescence ...	26741947

PubMed	DOI	Target Context	# Activities
26741947	10.1021/acs.jmedchem.5b01483	Unchecked	3
26741947	10.1021/acs.jmedchem.5b01483	NON-PROTEIN TARGET	2
26741947	10.1021/acs.jmedchem.5b01483	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1

Data from ChEMBL 36 via Core Engine