Compound Detail
CHEMBL4171058
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Basic Information
| ChEMBL ID | CHEMBL4171058 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUPIHZMIRUAZCZ-KRWDZBQOSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
346.4
MW (Da)
2.53
ALogP
4
HBA
2
HBD
89.3
PSA (Ų)
0.84
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.5
Kd 1 meas. best 7.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leucine--tRNA ligase CHEMBL4295566 | Kd | 7.99 | 7.99 | 10.2 | 1 |
| Leucine--tRNA ligase CHEMBL4295566 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Leucine--tRNA ligase CHEMBL4295595 | IC50 | 6.19 | 6.19 | 640.0 | 1 |
| Leucine--tRNA ligase, cytoplasmic CHEMBL3258 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leucine--tRNA ligase | Kd | = | 10.2 | nM | 7.99 | Displacement of IK-698 from Escherichia coli LeuRS by isothermal titration calor... | 29456792 |
| Leucine--tRNA ligase | IC50 | = | 32.0 | nM | 7.5 | Inhibition of Escherichia coli LeuRS expressed in Escherichia coli M15 cells ass... | 29456792 |
| Leucine--tRNA ligase | IC50 | = | 640.0 | nM | 6.19 | Inhibition of Staphylococcus aureus LeuRS expressed in Escherichia coli M15 cell... | 29456792 |
| Leucine--tRNA ligase, cytoplasmic | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of human LeuRS assessed as reduction in ATP consumption | 29456792 |
Literature References
| 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