Compound Detail
CHEMBL2311918
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C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3c(N)ncnc3c2)c1
Basic Information
| ChEMBL ID | CHEMBL2311918 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QIPHQMPGDDKWIL-HWPZZCPQSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
401.4
MW (Da)
0.39
ALogP
8
HBA
4
HBD
161.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.05 | 8.795 | 0.9 | 2 |
| Threonine--tRNA ligase CHEMBL2311235 | Ki | 8.66 | 8.66 | 2.2 | 1 |
| Threonine--tRNA ligase 1, cytoplasmic CHEMBL3391 | Ki | 8.48 | 8.48 | 3.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.9 | nM | 9.05 | Binding affinity to Burkholderia thailandensis ThrRS by coupled spectrophotometr... | 23362938 |
| Threonine--tRNA ligase | Ki | = | 2.2 | nM | 8.66 | Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry | 23362938 |
| Unchecked | Ki | = | 2.9 | nM | 8.54 | Binding affinity to Escherichia coli ThrRS by coupled spectrophotometry | 23362938 |
| Threonine--tRNA ligase 1, cytoplasmic | Ki | = | 3.3 | nM | 8.48 | 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