Detailed information for compound 208995
Basic information
Technical information
- TDR Targets ID: 208995
- Name: (2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydrox ybutan-2-yl]oxiran-2-yl]methyl]-2-[(E)-2-meth yl-3-[5-(4-nitrothiophen-2-yl)-1,3-oxazol-2-y l]prop-2-enyl]oxane-3,4-diol
- MW: 494.558 | Formula: C23H30N2O8S
-
H donors: 3
H acceptors: 6
LogP: 2.48
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: [O-][N+](=O)c1cc(sc1)c1cnc(o1)/C=C(/C[C@@H]1OC[C@@H]([C@H]([C@H]1O)O)C[C@@H]1O[C@H]1[C@H]([C@@H](O)C)C)\C
- InChi: 1S/C23H30N2O8S/c1-11(5-20-24-8-18(32-20)19-7-15(10-34-19)25(29)30)4-16-22(28)21(27)14(9-31-16)6-17-23(33-17)12(2)13(3)26/h5,7-8,10,12-14,16-17,21-23,26-28H,4,6,9H2,1-3H3/b11-5+/t12-,13-,14-,16-,17-,21+,22-,23-/m0/s1
- InChiKey: VRAICBAQCGHRTB-YZSYQXPTSA-N
Network
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Synonyms
- (2S,3R,4R,5S)-5-[[(2S,3S)-3-[(1S,2S)-2-hydroxy-1-methyl-propyl]oxiran-2-yl]methyl]-2-[(E)-2-methyl-3-[5-(4-nitro-2-thienyl)oxazol-2-yl]allyl]tetrahydropyran-3,4-diol
- (2S,3R,4R,5S)-5-[[(2S,3S)-3-[(1S,2S)-2-hydroxy-1-methylpropyl]-2-oxiranyl]methyl]-2-[(E)-2-methyl-3-[5-(4-nitro-2-thienyl)-2-oxazolyl]allyl]tetrahydropyran-3,4-diol
- (2S,3R,4R,5S)-5-[[(2S,3S)-3-[(1S,2S)-2-hydroxy-1-methyl-propyl]oxiran-2-yl]methyl]-2-[(E)-2-methyl-3-[5-(4-nitro-2-thienyl)oxazol-2-yl]prop-2-enyl]tetrahydropyran-3,4-diol
- (2S,3R,4R,5S)-5-[[(2S,3S)-3-[(1S,2S)-2-hydroxy-1-methylpropyl]-2-oxiranyl]methyl]-2-[(E)-2-methyl-3-[5-(4-nitro-2-thienyl)-2-oxazolyl]prop-2-enyl]tetrahydropyran-3,4-diol
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Staphylococcus aureus | Isoleucyl-tRNA synthetase | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Onchocerca volvulus | 0.0025 | 0.0438 | 1 | |
| Chlamydia trachomatis | isoleucine--tRNA ligase | 0.0032 | 0.1097 | 0.5 |
| Echinococcus multilocularis | isoleucyl tRNA synthetase, cytoplasmic | 0.0032 | 0.1097 | 1 |
| Trichomonas vaginalis | isoleucyl tRNA synthetase, putative | 0.0032 | 0.1097 | 0.5 |
| Echinococcus granulosus | isoleucyl tRNA synthetase, cytoplasmic | 0.0032 | 0.1097 | 1 |
| Trypanosoma cruzi | isoleucyl-tRNA synthetase, putative | 0.0032 | 0.1097 | 0.5 |
| Trypanosoma brucei | isoleucyl-tRNA synthetase, putative | 0.0032 | 0.1097 | 0.5 |
| Mycobacterium tuberculosis | Possible DNA glycosylase | 0.0112 | 0.8903 | 1 |
| Wolbachia endosymbiont of Brugia malayi | formamidopyrimidine-DNA glycosylase | 0.0112 | 0.8903 | 1 |
| Giardia lamblia | Isoleucyl-tRNA synthetase | 0.0032 | 0.1097 | 0.5 |
| Mycobacterium leprae | Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA GLYCOSYLASE) | 0.0112 | 0.8903 | 1 |
| Brugia malayi | isoleucyl-tRNA synthetase family protein | 0.0032 | 0.1097 | 1 |
| Loa Loa (eye worm) | isoleucyl-tRNA synthetase | 0.0032 | 0.1097 | 1 |
| Mycobacterium tuberculosis | Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA glycosylase) | 0.0112 | 0.8903 | 1 |
| Plasmodium vivax | isoleucine--tRNA ligase, putative | 0.0032 | 0.1097 | 0.5 |
| Toxoplasma gondii | isoleucyl-tRNA synthetase family protein | 0.0032 | 0.1097 | 0.5 |
| Echinococcus granulosus | isoleucyl trna synthetase mitochondrial | 0.0025 | 0.0438 | 0.2838 |
| Mycobacterium ulcerans | formamidopyrimidine-DNA glycosylase | 0.0112 | 0.8903 | 1 |
| Schistosoma mansoni | isoleucine--tRNA ligase | 0.0032 | 0.1097 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0025 | 0.0438 | 0.2838 |
| Entamoeba histolytica | isoleucyl-tRNA synthetase, putative | 0.0032 | 0.1097 | 0.5 |
| Leishmania major | isoleucyl-tRNA synthetase, putative | 0.0032 | 0.1097 | 0.5 |
| Mycobacterium ulcerans | formamidopyrimidine-DNA glycosylase | 0.0112 | 0.8903 | 1 |
| Brugia malayi | isoleucyl-tRNA synthetase | 0.0032 | 0.1097 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.1097 | 1 |
| Treponema pallidum | isoleucyl-tRNA synthetase | 0.0032 | 0.1097 | 0.5 |
| Schistosoma mansoni | isoleucine--tRNA ligase | 0.0032 | 0.1097 | 1 |
| Echinococcus multilocularis | isoleucyl tRNA synthetase, mitochondrial | 0.0025 | 0.0438 | 0.2838 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 3.4 ng ml-1 | Inhibitory activity against isoleucyl-tRNA synthetase (IRS) of S. aureus | ChEMBL. | 8784459 |
| IC50 (functional) | = 3.4 ng ml-1 | Inhibitory activity against isoleucyl-tRNA synthetase (IRS) of S. aureus | ChEMBL. | 8784459 |
| MIC (functional) | < 0.06 ug ml-1 | compound was tested for antibacterial activity against E. coli DC2. | ChEMBL. | 8784459 |
| MIC (functional) | < 0.06 ug ml-1 | compound was tested for antibacterial activity against H. influenzae Q1. | ChEMBL. | 8784459 |
| MIC (functional) | < 0.06 ug ml-1 | compound was tested for antibacterial activity against M. catarrhalis 1502. | ChEMBL. | 8784459 |
| MIC (functional) | < 0.06 ug ml-1 | compound was tested for antibacterial activity against Strep. pneumoniae 1761. | ChEMBL. | 8784459 |
| MIC (functional) | < 0.06 ug ml-1 | compound was tested for antibacterial activity against S. pyogenes CN10. | ChEMBL. | 8784459 |
| MIC (functional) | < 0.06 ug ml-1 | compound was tested for antibacterial activity aagainst S. epidermidis PHLN 20. | ChEMBL. | 8784459 |
| MIC (functional) | < 0.06 ug ml-1 | compound was tested for antibacterial activity against S. aureus NCTC 6571. | ChEMBL. | 8784459 |
| MIC (functional) | < 0.06 ug ml-1 | compound was tested for antibacterial activity against E. coli DC2. | ChEMBL. | 8784459 |
| MIC (functional) | = 16 ug ml-1 | compound was tested for antibacterial activity against Ent. cloacae N1. | ChEMBL. | 8784459 |
| MIC (functional) | = 32 ug ml-1 | compound was tested for antibacterial activity against E. coli DC0. | ChEMBL. | 8784459 |
| MIC (functional) | = 32 ug ml-1 | compound was tested for antibacterial activity against Ent. faecalis I | ChEMBL. | 8784459 |
| MIC (functional) | = 32 ug ml-1 | compound was tested for antibacterial activity against K. pneumoniae E70. | ChEMBL. | 8784459 |
| MIC (functional) | = 32 ug ml-1 | compound was tested for antibacterial activity against S. aureus C 37. | ChEMBL. | 8784459 |
| MIC (functional) | = 32 ug ml-1 | compound was tested for antibacterial activity against E. coli DC0. | ChEMBL. | 8784459 |
| MIC (functional) | > 64 ug ml-1 | compound was tested for antibacterial activity B. fragilis NCTC 10581. | ChEMBL. | 8784459 |
| MIC (functional) | > 64 ug ml-1 | compound was tested for antibacterial activity against P. aeruginosa K799 wt. | ChEMBL. | 8784459 |
| MIC (functional) | = 64 ug ml-1 | compound was tested for antibacterial activity against Pr. mirabilis C889. | ChEMBL. | 8784459 |
| MIC (functional) | > 64 ug ml-1 | compound was tested for antibacterial activity against S. aureus F 89. | ChEMBL. | 8784459 |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: CHEMBL120798
- PubChem: 10601269
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.