Compound Detail
CHEMBL4861722
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CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(-c3ccccc3)nn2)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4861722 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZWHBJQJDPZTNY-WQIFRTTPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
525.6
MW (Da)
0.21
ALogP
11
HBA
4
HBD
178.9
PSA (Ų)
0.30
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leucine--tRNA ligase CHEMBL4295566 | Ki | 6.74 | 6.74 | 182.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leucine--tRNA ligase | Ki | = | 182.35 | nM | 6.74 | Inhibition of recombinant Escherichia coli LeuRS assessed as inhibition of 14C-r... | 33248851 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33248851 | 10.1016/j.ejmech.2020.113021 | Leucine--tRNA ligase | 1 |
| 33248851 | 10.1016/j.ejmech.2020.113021 | Escherichia coli | 1 |
| 33248851 | 10.1016/j.ejmech.2020.113021 | Staphylococcus aureus | 1 |
| 33248851 | 10.1016/j.ejmech.2020.113021 | Candida albicans | 1 |
Data from ChEMBL 36 via Core Engine