Compound Detail
CHEMBL264002
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CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccccc3)cs2)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL264002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIRNJUNFRITRFT-PFSKNGSLSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
0.72
ALogP
10
HBA
4
HBD
161.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isoleucine--tRNA ligase, cytoplasmic CHEMBL3235 | IC50 | 7.0 | 6.74 | 100.0 | 2 |
| Leucine--tRNA ligase, cytoplasmic CHEMBL3258 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Isoleucine--tRNA ligase CHEMBL1982 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isoleucine--tRNA ligase, cytoplasmic | IC50 | = | 100.0 | nM | 7.0 | Inhibition of Escherichia coli isoleucyl-tRNA synthetase | 10091687 |
| Isoleucine--tRNA ligase, cytoplasmic | IC50 | = | 330.0 | nM | 6.48 | Compound tested for the inhibition of human isoleucyl-tRNA synthetase | 10091687 |
| Leucine--tRNA ligase, cytoplasmic | IC50 | = | 1000.0 | nM | 6.0 | Compound tested for the inhibition of Escherichia coli Leucyl-tRNA synthetase | 10091687 |
| Isoleucine--tRNA ligase | IC50 | = | 8000.0 | nM | 5.1 | Compound tested for the inhibition of Staphylococcus aureus isoleucyl-tRNA synth... | 10091687 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10091687 | 10.1016/s0960-894x(98)00738-0 | Leucine--tRNA ligase, cytoplasmic | 3 |
| 10091687 | 10.1016/s0960-894x(98)00738-0 | Isoleucine--tRNA ligase, cytoplasmic | 2 |
| 10091687 | 10.1016/s0960-894x(98)00738-0 | Unchecked | 2 |
| 10091687 | 10.1016/s0960-894x(98)00738-0 | Alanine--tRNA ligase, cytoplasmic | 1 |
| 10091687 | 10.1016/s0960-894x(98)00738-0 | Isoleucine--tRNA ligase | 1 |
Data from ChEMBL 36 via Core Engine