Compound Detail
CHEMBL4215986
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CC[C@H](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 | CHEMBL4215986 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPXRJFFCWVRWIR-YALYPAJYSA-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 6.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isoleucine--tRNA ligase CHEMBL3657 | Ki | 6.67 | 6.67 | 213.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isoleucine--tRNA ligase | Ki | = | 213.0 | nM | 6.67 | Inhibition of Escherichia coli BL21(DE3) Isoleucyl-tRNA synthetase assessed as r... | 29477072 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29477072 | 10.1016/j.ejmech.2018.02.013 | Isoleucine--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