Compound Detail
CHEMBL3265242
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CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL3265242 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INTCXWZCSRBNOQ-HKTCIEFVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
435.5
MW (Da)
-2.80
ALogP
12
HBA
5
HBD
209.1
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isoleucine--tRNA ligase CHEMBL3657 | Ki | 7.76 | 7.76 | 17.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isoleucine--tRNA ligase | Ki | = | 17.2 | nM | 7.76 | Inhibition of purified Escherichia coli BL21 (DE3) ileRS incubated for 10 mins i... | 30995568 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30995568 | 10.1016/j.ejmech.2019.04.003 | Isoleucine--tRNA ligase | 7 |
| 30995568 | 10.1016/j.ejmech.2019.04.003 | Leucine--tRNA ligase | 5 |
| 30995568 | 10.1016/j.ejmech.2019.04.003 | ADMET | 2 |
| 30995568 | 10.1016/j.ejmech.2019.04.003 | Tyrosine--tRNA ligase | 2 |
| 24746466 | 10.1016/j.bmc.2014.03.040 | Escherichia coli | 1 |
| 24746466 | 10.1016/j.bmc.2014.03.040 | Isoleucine--tRNA ligase | 1 |
Data from ChEMBL 36 via Core Engine