Compound Detail
CHEMBL2311926
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C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1ccc2ccc(-c3ncnc4[nH]ccc34)cc2c1
Basic Information
| ChEMBL ID | CHEMBL2311926 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URBCTQBKEJDJNF-DIFFPNOSSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
425.5
MW (Da)
1.29
ALogP
7
HBA
4
HBD
151.1
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.22 | 8.92 | 0.6 | 2 |
| Threonine--tRNA ligase CHEMBL2311235 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| Threonine--tRNA ligase 1, cytoplasmic CHEMBL3391 | Ki | 8.74 | 8.74 | 1.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.6 | nM | 9.22 | Binding affinity to Burkholderia thailandensis ThrRS by coupled spectrophotometr... | 23362938 |
| Threonine--tRNA ligase 1, cytoplasmic | Ki | = | 1.8 | nM | 8.74 | Binding affinity to human cytoplasmic ThrRS by coupled spectrophotometry | 23362938 |
| Threonine--tRNA ligase | Ki | = | 1.8 | nM | 8.74 | Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry | 23362938 |
| Unchecked | Ki | = | 2.4 | nM | 8.62 | Binding affinity to Escherichia coli 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