Compound Detail

CHEMBL4163140

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CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccncc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4163140
Phase	Preclinical
Structure Type	MOL
InChI Key	FCCWXNXBNGXOKV-INIZCTEOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

347.4

MW (Da)

1.93

ALogP

HBA

HBD

102.2

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.89

Kd 1 meas. best 7.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leucine--tRNA ligase CHEMBL4295566	Kd	7.96	7.96	10.9	1
Leucine--tRNA ligase CHEMBL4295566	IC50	7.89	7.89	13.0	1
Leucine--tRNA ligase CHEMBL4295595	IC50	6.04	6.04	920.0	1
Leucine--tRNA ligase, cytoplasmic CHEMBL3258	IC50	5.92	5.92	1200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leucine--tRNA ligase	Kd	=	10.9	nM	7.96	Displacement of IK-698 from Escherichia coli LeuRS by isothermal titration calor...	29456792
Leucine--tRNA ligase	IC50	=	13.0	nM	7.89	Inhibition of Escherichia coli LeuRS expressed in Escherichia coli M15 cells ass...	29456792
Leucine--tRNA ligase	IC50	=	920.0	nM	6.04	Inhibition of Staphylococcus aureus LeuRS expressed in Escherichia coli M15 cell...	29456792
Leucine--tRNA ligase, cytoplasmic	IC50	=	1200.0	nM	5.92	Inhibition of human LeuRS assessed as reduction in ATP consumption	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