Compound Detail
CHEMBL4553017
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CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4553017 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFAXVSYNMKPCPJ-KRZCGNOHSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
-1.76
ALogP
12
HBA
5
HBD
208.6
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.17
Ki 1 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isoleucine--tRNA ligase CHEMBL3657 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Isoleucine--tRNA ligase CHEMBL3657 | IC50 | 8.17 | 8.17 | 6.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isoleucine--tRNA ligase | Ki | = | 1.2 | nM | 8.92 | Inhibition of recombinant Escherichia coli BL21(DE3) isoleucyl-tRNA synthetase e... | 31048140 |
| Isoleucine--tRNA ligase | IC50 | = | 6.8 | nM | 8.17 | Inhibition of recombinant Escherichia coli BL21(DE3) isoleucyl-tRNA synthetase e... | 31048140 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31048140 | 10.1016/j.ejmech.2019.04.045 | Isoleucine--tRNA ligase | 2 |
Data from ChEMBL 36 via Core Engine