Compound Detail

CHEMBL2311925

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C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)/C=C/c1cccc(-c2cc(N)ncn2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2311925
Phase	Preclinical
Structure Type	MOL
InChI Key	KUPGDBTUKULRSA-ISPAPPPSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

377.4

MW (Da)

-0.15

ALogP

HBA

HBD

161.3

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.96

IC50 1 meas. best 7.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	8.96	8.765	1.1	2
Threonine--tRNA ligase CHEMBL2311235	Ki	8.74	8.74	1.8	1
Threonine--tRNA ligase 1, cytoplasmic CHEMBL3391	Ki	8.39	8.39	4.1	1
threonine--tRNA ligase CHEMBL5465377	IC50	7.24	7.24	57.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	1.1	nM	8.96	Binding affinity to Burkholderia thailandensis ThrRS by coupled spectrophotometr...	23362938
Threonine--tRNA ligase	Ki	=	1.8	nM	8.74	Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry	23362938
Unchecked	Ki	=	2.7	nM	8.57	Binding affinity to Escherichia coli ThrRS by coupled spectrophotometry	23362938
Threonine--tRNA ligase 1, cytoplasmic	Ki	=	4.1	nM	8.39	Binding affinity to human cytoplasmic ThrRS by coupled spectrophotometry	23362938
threonine--tRNA ligase	IC50	=	57.0	nM	7.24	Inhibition of Plasmodium falciparum Threonyl tRNA synthetase	38229753

PubMed	DOI	Target Context	# Activities
23362938	10.1021/jm301756m	Escherichia coli	3
23362938	10.1021/jm301756m	Unchecked	3
23362938	10.1021/jm301756m	Burkholderia thailandensis	2
23362938	10.1021/jm301756m	Haemophilus influenzae	1
23362938	10.1021/jm301756m	Threonine--tRNA ligase 1, cytoplasmic	1
23362938	10.1021/jm301756m	Threonine--tRNA ligase	1
38229753	10.1021/acsmedchemlett.3c00403	threonine--tRNA ligase	1

Data from ChEMBL 36 via Core Engine