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Compound Detail

CHEMBL4444740

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Cc1cc(-c2cccc(S(=O)(=O)CC(=O)[C@@H](N)CC(C)C)c2)ncn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4444740
Phase Preclinical
Structure Type MOL
InChI Key RAQUUDACINXBOJ-INIZCTEOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

361.5
MW (Da)
2.17
ALogP
6
HBA
1
HBD
103.0
PSA (Ų)
0.81
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23N3O3S
MW 361.47
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.04

Activity Summary

Kd 1 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine--tRNA ligase
CHEMBL4295566
 Kd 8.85 8.85 1.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leucine--tRNA ligase Kd = 1.4 nM 8.85 Binding affinity to Escherichia coli LeuRS 31534653

Literature References

PubMed DOI Target Context # Activities
31534653 10.1039/C9MD00139E Leucine--tRNA ligase 1

Data from ChEMBL 36 via Core Engine