Compound Detail
CHEMBL421500
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CC(C)C[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1(C(=O)O)[C@@H]2CN(C)C=C(C(N)=O)[C@@H]2C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL421500 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YABWOCJHKKFQIN-PQFXGCPVSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
489.6
MW (Da)
-2.94
ALogP
9
HBA
6
HBD
222.2
PSA (Ų)
0.19
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leucine--tRNA ligase, cytoplasmic CHEMBL3258 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.8 | 7.17 | 16.0 | 2 |
| Isoleucyl-tRNA synthetase CHEMBL2604 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
| Isoleucine--tRNA ligase CHEMBL1982 | IC50 | 6.04 | 6.04 | 910.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leucine--tRNA ligase, cytoplasmic | IC50 | = | 16.0 | nM | 7.8 | Compound was evaluated for its inhibitory activity against Leucyl-tRNA synthetas... | 11055334 |
| Unchecked | IC50 | = | 16.0 | nM | 7.8 | Inhibition of Staphylococcus aureus LeuRS | 22249121 |
| Isoleucyl-tRNA synthetase | IC50 | = | 68.0 | nM | 7.17 | Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthe... | 11055334 |
| Unchecked | IC50 | = | 290.0 | nM | 6.54 | Compound was evaluated for its inhibitory activity against VRS (valyl tRNA synth... | 11055334 |
| Isoleucine--tRNA ligase | IC50 | = | 910.0 | nM | 6.04 | Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthe... | 11055334 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11055334 | 10.1016/s0960-894x(00)00456-x | Streptococcus pneumoniae | 3 |
| 11055334 | 10.1016/s0960-894x(00)00456-x | Staphylococcus aureus | 2 |
| 11055334 | 10.1016/s0960-894x(00)00456-x | Enterococcus faecalis | 2 |
| 11055334 | 10.1016/s0960-894x(00)00456-x | Haemophilus influenzae | 2 |
| 11055334 | 10.1016/s0960-894x(00)00456-x | Escherichia coli | 2 |
| 11055334 | 10.1016/s0960-894x(00)00456-x | Isoleucine--tRNA ligase | 1 |
| 11055334 | 10.1016/s0960-894x(00)00456-x | Isoleucyl-tRNA synthetase | 1 |
| 11055334 | 10.1016/s0960-894x(00)00456-x | Leucine--tRNA ligase, cytoplasmic | 1 |
| 11055334 | 10.1016/s0960-894x(00)00456-x | Unchecked | 1 |
| 11055334 | 10.1016/s0960-894x(00)00456-x | Moraxella catarrhalis | 1 |
| 22249121 | 10.1016/j.bmc.2011.12.035 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine