Compound Detail

CHEMBL3948645

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Nc1ncnc(N2CCN(C(CN3CCC3)c3ccc(C(F)(F)F)cc3)CC2)c1-c1ccc(F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3948645
Phase	Preclinical
Structure Type	MOL
InChI Key	XVXGWZNJKSPVAQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

500.5

MW (Da)

4.45

ALogP

HBA

HBD

61.5

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ribosomal protein S6 kinase beta-1 CHEMBL4501	IC50	8.38	8.38	4.2	2
Unchecked CHEMBL612545	IC50	8.38	7.5267	4.2	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ribosomal protein S6 kinase beta-1	IC50	=	4.2	nM	8.38	Enzyme Assay: P70S6K inhibitor compounds were diluted and plated in 96 well plat...	-
Unchecked	IC50	=	4.2	nM	8.38	Inhibition of p70S6K (unknown origin)	34481987
Unchecked	IC50	=	4.2	nM	8.38	P70S6K Enzyme Assay: P70S6K inhibitor compounds were diluted and plated in 96 we...	-
Ribosomal protein S6 kinase beta-1	IC50	=	4.2	nM	8.38	Enzyme Assay: P70S6K inhibitor compounds were diluted and plated in 96 well plat...	-
Unchecked	IC50	=	1500.0	nM	5.82	Inhibition of Akt/p70S6K in human MDA-MB-436 cells assessed as inhibition of S6 ...	34481987

PubMed	DOI	Target Context	# Activities
34481987	10.1016/j.bmcl.2021.128352	Unchecked	2
34481987	10.1016/j.bmcl.2021.128352	Serine/threonine-protein kinase AKT	1

Data from ChEMBL 36 via Core Engine