Compound Detail
CHEMBL74872
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CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1(C(=O)OC)[C@@H]2CN(C)C=C(C(N)=O)[C@@H]2C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL74872 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSXYYVPGRFVMCG-KULQGWMCSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
-2.85
ALogP
10
HBA
5
HBD
211.2
PSA (Ų)
0.20
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isoleucyl-tRNA synthetase CHEMBL2604 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Isoleucine--tRNA ligase CHEMBL1982 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isoleucyl-tRNA synthetase | IC50 | = | 17.0 | nM | 7.77 | Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthe... | 11055334 |
| Isoleucine--tRNA ligase | IC50 | = | 60.0 | nM | 7.22 | 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 | 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 |
| 22249121 | 10.1016/j.bmc.2011.12.035 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine