Compound Detail
CHEMBL4204314
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CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nccc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4204314 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SLTGASQMUPNMPQ-JHTGIODLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
-1.62
ALogP
12
HBA
5
HBD
204.9
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leucine--tRNA ligase CHEMBL4295566 | Ki | 9.18 | 9.18 | 0.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leucine--tRNA ligase | Ki | = | 0.654 | nM | 9.18 | Inhibition of Escherichia coli BL21(DE3) Leucyl-tRNA synthetase assessed as redu... | 29477072 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29477072 | 10.1016/j.ejmech.2018.02.013 | Leucine--tRNA ligase | 2 |
| 29477072 | 10.1016/j.ejmech.2018.02.013 | Staphylococcus aureus | 1 |
| 29477072 | 10.1016/j.ejmech.2018.02.013 | Staphylococcus epidermidis | 1 |
| 29477072 | 10.1016/j.ejmech.2018.02.013 | Kocuria rhizophila | 1 |
| 29477072 | 10.1016/j.ejmech.2018.02.013 | Escherichia coli | 1 |
| 29477072 | 10.1016/j.ejmech.2018.02.013 | Pseudomonas aeruginosa | 1 |
Data from ChEMBL 36 via Core Engine