Compound Detail
CHEMBL125221
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CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3)cs2)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL125221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMXXHKARGFATOU-AKYFKCFRSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
577.7
MW (Da)
2.52
ALogP
11
HBA
4
HBD
170.3
PSA (Ų)
0.27
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isoleucine--tRNA ligase, cytoplasmic CHEMBL3235 | IC50 | 7.35 | 6.89 | 45.0 | 2 |
| Isoleucine--tRNA ligase CHEMBL1982 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isoleucine--tRNA ligase, cytoplasmic | IC50 | = | 45.0 | nM | 7.35 | Inhibition of Escherichia coli isoleucyl-tRNA synthetase | 10091687 |
| Isoleucine--tRNA ligase | IC50 | = | 270.0 | nM | 6.57 | Compound tested for the inhibition of Staphylococcus aureus isoleucyl-tRNA synth... | 10091687 |
| Isoleucine--tRNA ligase, cytoplasmic | IC50 | = | 370.0 | nM | 6.43 | Compound tested for the inhibition of human isoleucyl-tRNA synthetase | 10091687 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10091687 | 10.1016/s0960-894x(98)00738-0 | Isoleucine--tRNA ligase, cytoplasmic | 2 |
| 10091687 | 10.1016/s0960-894x(98)00738-0 | Isoleucine--tRNA ligase | 1 |
| 10091687 | 10.1016/s0960-894x(98)00738-0 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine