Compound Detail
CHEMBL4467328
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CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4467328 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSXZGQLSAQIVTI-XKYXEJCGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
436.4
MW (Da)
-3.09
ALogP
11
HBA
5
HBD
203.0
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leucine--tRNA ligase CHEMBL4295566 | Ki | 7.68 | 7.68 | 20.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leucine--tRNA ligase | Ki | = | 20.8 | nM | 7.68 | Inhibition of purified Escherichia coli BL21 (DE3) leuRS incubated for 10 mins i... | 30995568 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30995568 | 10.1016/j.ejmech.2019.04.003 | Leucine--tRNA ligase | 5 |
| 30995568 | 10.1016/j.ejmech.2019.04.003 | Isoleucine--tRNA ligase | 3 |
| 30995568 | 10.1016/j.ejmech.2019.04.003 | Tyrosine--tRNA ligase | 2 |
Data from ChEMBL 36 via Core Engine