Compound Detail

CHEMBL4203109

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CC(C)(c1cc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)n1)S(C)(=O)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4203109
Phase	Preclinical
Structure Type	MOL
InChI Key	ADBWZFPSFJYVPT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

445.5

MW (Da)

2.26

ALogP

HBA

HBD

111.3

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	IC50	7.89	7.89	13.0	1
T47D CHEMBL614361	IC50	7.24	7.24	58.0	1
MCF7 CHEMBL387	IC50	6.65	6.65	224.0	1
Unchecked CHEMBL612545	IC50	6.51	6.51	312.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PI3-kinase p110-alpha/p85-alpha	IC50	=	13.0	nM	7.89	Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85a...	30034607
T47D	IC50	=	58.0	nM	7.24	Antiproliferative activity against human T47D cells harboring PI3KCA H1047R muta...	30034607
MCF7	IC50	=	224.0	nM	6.65	Antiproliferative activity against human MCF7 cells harboring PIK3CA E545K mutan...	30034607
Unchecked	IC50	=	312.0	nM	6.51	Inhibition of PI3K in human PC3 cells assessed as reduction in AKT phosphorylati...	30034607

PubMed	DOI	Target Context	# Activities
30034607	10.1021/acsmedchemlett.8b00167	PI3-kinase p110-alpha/p85-alpha	1
30034607	10.1021/acsmedchemlett.8b00167	Unchecked	1
30034607	10.1021/acsmedchemlett.8b00167	T47D	1
30034607	10.1021/acsmedchemlett.8b00167	MCF7	1

Data from ChEMBL 36 via Core Engine