Compound Detail
CHEMBL2311917
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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 | CHEMBL2311917 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPVAPSGKXAAHBG-QAOCGQBZSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
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
Ki 4 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.55 | 8.215 | 2.8 | 2 |
| Threonine--tRNA ligase CHEMBL2311235 | Ki | 8.01 | 8.01 | 9.8 | 1 |
| Threonine--tRNA ligase 1, cytoplasmic CHEMBL3391 | Ki | 7.87 | 7.87 | 13.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 2.8 | nM | 8.55 | Binding affinity to Burkholderia thailandensis ThrRS by coupled spectrophotometr... | 23362938 |
| Threonine--tRNA ligase | Ki | = | 9.8 | nM | 8.01 | Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry | 23362938 |
| Unchecked | Ki | = | 13.1 | nM | 7.88 | Binding affinity to Escherichia coli ThrRS by coupled spectrophotometry | 23362938 |
| Threonine--tRNA ligase 1, cytoplasmic | Ki | = | 13.4 | nM | 7.87 | Binding affinity to human cytoplasmic ThrRS by coupled spectrophotometry | 23362938 |
Literature References
| 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 |
Data from ChEMBL 36 via Core Engine