Compound Detail
CHEMBL4075879
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Basic Information
| ChEMBL ID | CHEMBL4075879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SRLJPXAJFYRCBS-MRVPVSSYSA-N |
3
Targets
4
Activities
2
Assay Types
14
PK Parameters
8
Publications
0
Known Names
Molecular Properties
285.9
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.52
IC50 2 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leucine--tRNA ligase CHEMBL4105844 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
| Leucine--tRNA ligase, cytoplasmic CHEMBL3258 | EC50 | 4.52 | 4.52 | 30500.0 | 1 |
| HepG2 CHEMBL395 | EC50 | 4.33 | 4.33 | 47100.0 | 1 |
| Leucine--tRNA ligase, cytoplasmic CHEMBL3258 | IC50 | 4.17 | 4.17 | 66900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 72300.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 77860.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 43400.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 57600.0 | ng.hr.mL-1 | Mus musculus |
| CL | 6.6 | mL.min-1.kg-1 | Mus musculus |
| CL | 11.45 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 38960.58 | nM | Mus musculus |
| Cmax | 22033.36 | nM | Mus musculus |
| F | 100.0 | % | Mus musculus |
| F | 100.0 | % | Mus musculus |
| T1/2 | 3.1 | hr | Mus musculus |
| T1/2 | 3.4 | hr | Mus musculus |
| Tmax | 2.0 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leucine--tRNA ligase | IC50 | = | 75.0 | nM | 7.12 | Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expr... | 28953378 |
| Leucine--tRNA ligase, cytoplasmic | EC50 | = | 30500.0 | nM | 4.52 | Inhibition of cytoplasmic LeuRS in human HepG2 cells assessed as reduction in pr... | 28953378 |
| HepG2 | EC50 | = | 47100.0 | nM | 4.33 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... | 28953378 |
| Leucine--tRNA ligase, cytoplasmic | IC50 | = | 66900.0 | nM | 4.17 | Inhibition of human N-terminal 6His-tagged cytoplasmic LeuRS expressed in Escher... | 28953378 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28953378 | 10.1021/acs.jmedchem.7b00631 | Mus musculus | 22 |
| 28953378 | 10.1021/acs.jmedchem.7b00631 | Mycobacterium tuberculosis | 2 |
| 28953378 | 10.1021/acs.jmedchem.7b00631 | Leucine--tRNA ligase, cytoplasmic | 2 |
| 28953378 | 10.1021/acs.jmedchem.7b00631 | Leucine--tRNA ligase | 1 |
| 28953378 | 10.1021/acs.jmedchem.7b00631 | Leucine--tRNA ligase, mitochondrial | 1 |
| 28953378 | 10.1021/acs.jmedchem.7b00631 | HepG2 | 1 |
| 28953378 | 10.1021/acs.jmedchem.7b00631 | Unchecked | 1 |
| 39191032 | 10.1016/j.ejmech.2024.116785 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine