Compound Detail

CHEMBL4159778

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CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2cccc(N)n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4159778
Phase	Preclinical
Structure Type	MOL
InChI Key	NAKYNJKKYDJABY-AWEZNQCLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

362.5

MW (Da)

1.51

ALogP

HBA

HBD

128.2

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.64

Kd 1 meas. best 7.86

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leucine--tRNA ligase CHEMBL4295566	Kd	7.86	7.86	13.9	1
Leucine--tRNA ligase CHEMBL4295566	IC50	7.64	7.64	23.0	1
Leucine--tRNA ligase, cytoplasmic CHEMBL3258	IC50	6.07	6.07	850.0	1
Leucine--tRNA ligase CHEMBL4295595	IC50	5.77	5.77	1700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leucine--tRNA ligase	Kd	=	13.9	nM	7.86	Displacement of IK-698 from Escherichia coli LeuRS by isothermal titration calor...	29456792
Leucine--tRNA ligase	IC50	=	23.0	nM	7.64	Inhibition of Escherichia coli LeuRS expressed in Escherichia coli M15 cells ass...	29456792
Leucine--tRNA ligase, cytoplasmic	IC50	=	850.0	nM	6.07	Inhibition of human LeuRS assessed as reduction in ATP consumption	29456792
Leucine--tRNA ligase	IC50	=	1700.0	nM	5.77	Inhibition of Staphylococcus aureus LeuRS expressed in Escherichia coli M15 cell...	29456792

PubMed	DOI	Target Context	# Activities
29456792	10.1021/acsmedchemlett.7b00374	Leucine--tRNA ligase	3
29456792	10.1021/acsmedchemlett.7b00374	Leucine--tRNA ligase, cytoplasmic	1

Data from ChEMBL 36 via Core Engine