Compound Detail

CHEMBL4163450

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Cc1cc(-c2cccc(S(=O)(=O)NC(=O)[C@@H](N)CC(C)C)c2)nc(N)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4163450
Phase	Preclinical
Structure Type	MOL
InChI Key	JTTTWNOSNPJPPL-AWEZNQCLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

377.5

MW (Da)

1.21

ALogP

HBA

HBD

141.1

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.39

Kd 1 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leucine--tRNA ligase CHEMBL4295566	Kd	8.0	8.0	10.0	1
Leucine--tRNA ligase CHEMBL4295566	IC50	7.39	7.39	41.0	1
Leucine--tRNA ligase, cytoplasmic CHEMBL3258	IC50	6.8	6.8	160.0	1
Leucine--tRNA ligase CHEMBL4295595	IC50	5.36	5.36	4400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leucine--tRNA ligase	Kd	=	10.0	nM	8.0	Displacement of IK-698 from Escherichia coli LeuRS by isothermal titration calor...	29456792
Leucine--tRNA ligase	IC50	=	41.0	nM	7.39	Inhibition of Escherichia coli LeuRS expressed in Escherichia coli M15 cells ass...	29456792
Leucine--tRNA ligase, cytoplasmic	IC50	=	160.0	nM	6.8	Inhibition of human LeuRS assessed as reduction in ATP consumption	29456792
Leucine--tRNA ligase	IC50	=	4400.0	nM	5.36	Inhibition of Staphylococcus aureus LeuRS expressed in Escherichia coli M15 cell...	29456792

PubMed	DOI	Target Context	# Activities
29456792	10.1021/acsmedchemlett.7b00374	Escherichia coli	3
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