Compound Detail
CHEMBL4869028
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CCCCCc1ccc(-c2cn(CCC[C@@H]3CO[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CC(C)C)[C@@H](O)[C@H]3O)nn2)cc1
Basic Information
| ChEMBL ID | CHEMBL4869028 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APPGUXVTRIHQDP-GVPWJHIJSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
595.8
MW (Da)
1.95
ALogP
11
HBA
4
HBD
178.9
PSA (Ų)
0.21
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.61
Ki 1 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leucine--tRNA ligase CHEMBL4295566 | Ki | 8.26 | 8.26 | 5.5 | 1 |
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 4.61 | 4.61 | 24700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leucine--tRNA ligase | Ki | = | 5.51 | nM | 8.26 | Inhibition of recombinant Escherichia coli LeuRS assessed as inhibition of 14C-r... | 33248851 |
| Mycobacterium tuberculosis | IC50 | = | 24700.0 | nM | 4.61 | Antibacterial activity against Mycobacterium tuberculosis H37Ra ATCC2517 assesse... | 33248851 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33248851 | 10.1016/j.ejmech.2020.113021 | Mycobacterium tuberculosis | 2 |
| 33248851 | 10.1016/j.ejmech.2020.113021 | Leucine--tRNA ligase | 1 |
| 33248851 | 10.1016/j.ejmech.2020.113021 | Escherichia coli | 1 |
| 33248851 | 10.1016/j.ejmech.2020.113021 | Staphylococcus aureus | 1 |
| 33248851 | 10.1016/j.ejmech.2020.113021 | Candida albicans | 1 |
Data from ChEMBL 36 via Core Engine