Compound Detail

CHEMBL4211402

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C[C@H]1COCCN1c1nc(-c2cnc(N)cc2F)cc(C(C)(C)S(C)(=O)=O)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4211402
Phase	Preclinical
Structure Type	MOL
InChI Key	HPMXVGXKAMXVCU-NSHDSACASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

409.5

MW (Da)

1.76

ALogP

HBA

HBD

111.3

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	7.82	7.82	15.0	1
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	IC50	7.7	7.7	20.0	1
T47D CHEMBL614361	IC50	7.48	7.48	33.0	1
Unchecked CHEMBL612545	IC50	6.92	6.92	121.0	1

Parameter	Value	Units	Species
CL	5.0	mL.min-1.kg-1	Homo sapiens
CL	40.0	mL.min-1.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	15.0	nM	7.82	Antiproliferative activity against human MCF7 cells harboring PIK3CA E545K mutan...	30034607
PI3-kinase p110-alpha/p85-alpha	IC50	=	20.0	nM	7.7	Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85a...	30034607
T47D	IC50	=	33.0	nM	7.48	Antiproliferative activity against human T47D cells harboring PI3KCA H1047R muta...	30034607
Unchecked	IC50	=	121.0	nM	6.92	Inhibition of PI3K in human PC3 cells assessed as reduction in AKT phosphorylati...	30034607

PubMed	DOI	Target Context	# Activities
30034607	10.1021/acsmedchemlett.8b00167	ADMET	2
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