Compound Detail
CHEMBL1163069
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CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL1163069 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADKZHDGLJXVNIT-VBJYJYTRSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
-2.22
ALogP
13
HBA
5
HBD
217.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.01
Ki 1 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isoleucine--tRNA ligase CHEMBL3657 | Ki | 8.72 | 8.72 | 1.9 | 1 |
| Isoleucine--tRNA ligase, cytoplasmic CHEMBL3235 | IC50 | 7.01 | 7.01 | 98.0 | 1 |
| Isoleucine--tRNA ligase CHEMBL3657 | IC50 | 6.58 | 6.58 | 265.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isoleucine--tRNA ligase | Ki | = | 1.92 | nM | 8.72 | Inhibition of Escherichia coli BL21(DE3) Isoleucyl-tRNA synthetase assessed as r... | 29477072 |
| Isoleucine--tRNA ligase, cytoplasmic | IC50 | = | 98.0 | nM | 7.01 | Inhibitory activity against Escherichia coli Isoleucyl-tRNA synthetase was deter... | 12643918 |
| Isoleucine--tRNA ligase | IC50 | = | 265.0 | nM | 6.58 | Inhibitory concentration against Escherichia coli Ile-tRNA synthetase | 15951176 |
| PBMC | IC50 | = | 5600.0 | nM | 5.25 | Immunosuppressive activity against human PBMC assessed as inhibition of allogeni... | 18438987 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30995568 | 10.1016/j.ejmech.2019.04.003 | Isoleucine--tRNA ligase | 6 |
| 30995568 | 10.1016/j.ejmech.2019.04.003 | Leucine--tRNA ligase | 5 |
| 30995568 | 10.1016/j.ejmech.2019.04.003 | ADMET | 4 |
| 29477072 | 10.1016/j.ejmech.2018.02.013 | Isoleucine--tRNA ligase | 2 |
| 30995568 | 10.1016/j.ejmech.2019.04.003 | Tyrosine--tRNA ligase | 2 |
| 12643918 | 10.1016/s0960-894x(03)00020-9 | Isoleucine--tRNA ligase, cytoplasmic | 1 |
| 15951176 | 10.1016/j.bmcl.2005.05.035 | Isoleucine--tRNA ligase | 1 |
| 18438987 | 10.1021/jm8000746 | PBMC | 1 |
| 24746466 | 10.1016/j.bmc.2014.03.040 | Escherichia coli | 1 |
| 24746466 | 10.1016/j.bmc.2014.03.040 | Isoleucine--tRNA ligase | 1 |
| 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