Compound Detail
CHEMBL4636583
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CCC(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 | CHEMBL4636583 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNOFFMHVFVIEIH-JBWXAVFGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
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 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isoleucine--tRNA ligase CHEMBL3657 | Ki | 7.06 | 7.06 | 88.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isoleucine--tRNA ligase | Ki | = | 88.0 | nM | 7.06 | Inhibition of Escherichia coli BL21(DE3) ileRS overexpressed in Escherichia coli... | 32631562 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32631562 | 10.1016/j.bmc.2020.115580 | Isoleucine--tRNA ligase | 3 |
| 32631562 | 10.1016/j.bmc.2020.115580 | Escherichia coli | 1 |
| 32631562 | 10.1016/j.bmc.2020.115580 | Staphylococcus aureus | 1 |
| 32631562 | 10.1016/j.bmc.2020.115580 | Candida albicans | 1 |
| 32631562 | 10.1016/j.bmc.2020.115580 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine