Compound Detail
CHEMBL1163068
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C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL1163068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPVAPSGKXAAHBG-CKTDUXNWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
447.4
MW (Da)
-3.89
ALogP
14
HBA
6
HBD
238.0
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Threonine--tRNA ligase 1, cytoplasmic CHEMBL3391 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| threonine--tRNA ligase CHEMBL5465377 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Threonine--tRNA ligase 1, cytoplasmic | IC50 | = | 15.0 | nM | 7.82 | Inhibitory activity against cognate Staphylococcus aureus threonyl tRNA syntheta... | 10969988 |
| threonine--tRNA ligase | IC50 | = | 160.0 | nM | 6.8 | Inhibition of Plasmodium falciparum Threonyl tRNA synthetase | 38229753 |
| PBMC | IC50 | = | 5200.0 | nM | 5.28 | Immunosuppressive activity against human PBMC assessed as inhibition of allogeni... | 18438987 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10969988 | 10.1016/s0960-894x(00)00360-7 | Threonine--tRNA ligase 1, cytoplasmic | 1 |
| 18438987 | 10.1021/jm8000746 | PBMC | 1 |
| 38229753 | 10.1021/acsmedchemlett.3c00403 | threonine--tRNA ligase | 1 |
Data from ChEMBL 36 via Core Engine