Detailed information for compound 217820
Basic information
Technical information
- Name: Unnamed compound
- MW: 500.546 | Formula: C19H24N4O8S2
-
H donors: 4
H acceptors: 7
LogP: -0.5
Rotable bonds: 10
Rule of 5 violations (Lipinski): 2 - SMILES: CCC([C@@H](C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1scc(n1)c1occ(c1)C#N)N)C
- InChi: 1S/C19H24N4O8S2/c1-3-9(2)14(21)18(26)23-33(27,28)30-7-13-15(24)16(25)17(31-13)19-22-11(8-32-19)12-4-10(5-20)6-29-12/h4,6,8-9,13-17,24-25H,3,7,21H2,1-2H3,(H,23,26)/t9?,13-,14+,15-,16-,17-/m1/s1
- InChiKey: ORNSGNNIYULCMK-MWENXKBWSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Staphylococcus aureus | Isoleucyl-tRNA synthetase | Starlite/ChEMBL | References |
| Homo sapiens | 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 |
|---|---|---|---|---|
| Echinococcus granulosus | isoleucyl trna synthetase mitochondrial | 0.0058 | 0.093 | 0.093 |
| Echinococcus granulosus | geminin | 0.0166 | 0.4941 | 0.4941 |
| Treponema pallidum | isoleucyl-tRNA synthetase | 0.0074 | 0.1521 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0074 | 0.1521 | 0.1521 |
| Wolbachia endosymbiont of Brugia malayi | formamidopyrimidine-DNA glycosylase | 0.0112 | 0.2936 | 1 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.0035 | 0.0062 | 0.0063 |
| Leishmania major | hypothetical protein, conserved | 0.0035 | 0.0062 | 0.0063 |
| Schistosoma mansoni | hypothetical protein | 0.0166 | 0.4941 | 0.4909 |
| Mycobacterium tuberculosis | Isoleucyl-tRNA synthetase IleS | 0.0048 | 0.0537 | 0.067 |
| Schistosoma mansoni | hypothetical protein | 0.0166 | 0.4941 | 0.4909 |
| Brugia malayi | RNA, U transporter 1 | 0.008 | 0.1744 | 1 |
| Giardia lamblia | Isoleucyl-tRNA synthetase | 0.0074 | 0.1521 | 0.5 |
| Mycobacterium leprae | isoleucyl-tRNA synthetase IleS | 0.0074 | 0.1521 | 0.5076 |
| Trypanosoma cruzi | mitochondrial DNA polymerase beta-PAK, putative | 0.014 | 0.3972 | 0.4058 |
| Entamoeba histolytica | isoleucyl-tRNA synthetase, putative | 0.0074 | 0.1521 | 0.5 |
| Echinococcus granulosus | isoleucyl tRNA synthetase, cytoplasmic | 0.0074 | 0.1521 | 0.1521 |
| Mycobacterium tuberculosis | Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA glycosylase) | 0.0112 | 0.2936 | 0.4051 |
| Loa Loa (eye worm) | beta-lactamase | 0.0035 | 0.0062 | 0.0062 |
| Trypanosoma cruzi | mitochondrial DNA polymerase beta-PAK, putative | 0.0051 | 0.0638 | 0.0652 |
| Brugia malayi | beta-lactamase | 0.0035 | 0.0062 | 0.0356 |
| Loa Loa (eye worm) | hypothetical protein | 0.0035 | 0.0062 | 0.0062 |
| Schistosoma mansoni | hypothetical protein | 0.0301 | 1 | 1 |
| Loa Loa (eye worm) | isoleucyl-tRNA synthetase | 0.0074 | 0.1521 | 0.1521 |
| Mycobacterium tuberculosis | Possible DNA glycosylase | 0.0112 | 0.2936 | 0.4051 |
| Onchocerca volvulus | 0.0058 | 0.093 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0058 | 0.093 | 0.093 |
| Trypanosoma brucei | hypothetical protein, conserved | 0.0035 | 0.0062 | 0.0063 |
| Trypanosoma cruzi | DNA polymerase beta thumb, putative | 0.0042 | 0.0298 | 0.0305 |
| Brugia malayi | isoleucyl-tRNA synthetase | 0.0074 | 0.1521 | 0.8723 |
| Plasmodium vivax | hypothetical protein, conserved | 0.0035 | 0.0062 | 0.0409 |
| Echinococcus multilocularis | isoleucyl tRNA synthetase, mitochondrial | 0.0058 | 0.093 | 0.093 |
| Trypanosoma cruzi | mitochondrial DNA polymerase beta, putative | 0.0296 | 0.9788 | 1 |
| Echinococcus multilocularis | isoleucyl tRNA synthetase, cytoplasmic | 0.0074 | 0.1521 | 0.1521 |
| Leishmania major | mitochondrial DNA polymerase beta-PAK, putative | 0.014 | 0.3972 | 0.4058 |
| Loa Loa (eye worm) | hypothetical protein | 0.0035 | 0.0062 | 0.0062 |
| Toxoplasma gondii | isoleucyl-tRNA synthetase family protein | 0.0074 | 0.1521 | 1 |
| Brugia malayi | Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative | 0.0035 | 0.0062 | 0.0356 |
| Mycobacterium tuberculosis | Conserved hypothetical protein | 0.0156 | 0.4562 | 0.6343 |
| Mycobacterium tuberculosis | Possible penicillin-binding protein | 0.0225 | 0.7156 | 1 |
| Leishmania major | mitochondrial DNA polymerase beta | 0.0296 | 0.9788 | 1 |
| Toxoplasma gondii | ABC1 family protein | 0.0035 | 0.0062 | 0.0409 |
| Echinococcus multilocularis | snurportin 1 | 0.0301 | 1 | 1 |
| Mycobacterium ulcerans | formamidopyrimidine-DNA glycosylase | 0.0112 | 0.2936 | 0.6387 |
| Toxoplasma gondii | hypothetical protein | 0.0048 | 0.0527 | 0.3463 |
| Brugia malayi | beta-lactamase family protein | 0.0035 | 0.0062 | 0.0356 |
| Loa Loa (eye worm) | nucleolar RNA-associated protein alpha | 0.0301 | 1 | 1 |
| Brugia malayi | beta-lactamase family protein | 0.0035 | 0.0062 | 0.0356 |
| Trypanosoma cruzi | mitochondrial DNA polymerase beta-PAK, putative | 0.0042 | 0.0298 | 0.0305 |
| Loa Loa (eye worm) | hypothetical protein | 0.0035 | 0.0062 | 0.0062 |
| Echinococcus multilocularis | beta LACTamase domain containing family member | 0.0035 | 0.0062 | 0.0062 |
| Brugia malayi | isoleucyl-tRNA synthetase family protein | 0.0074 | 0.1521 | 0.8723 |
| Trypanosoma cruzi | isoleucyl-tRNA synthetase, putative | 0.0074 | 0.1521 | 0.1554 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.0035 | 0.0062 | 0.0063 |
| Schistosoma mansoni | isoleucine--tRNA ligase | 0.0074 | 0.1521 | 0.1468 |
| Loa Loa (eye worm) | beta-LACTamase domain containing family member | 0.0035 | 0.0062 | 0.0062 |
| Schistosoma mansoni | isoleucine--tRNA ligase | 0.0074 | 0.1521 | 0.1468 |
| Plasmodium falciparum | isoleucine--tRNA ligase, putative | 0.0139 | 0.392 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0035 | 0.0062 | 0.0062 |
| Trypanosoma cruzi | mitochondrial DNA polymerase beta, putative | 0.0296 | 0.9788 | 1 |
| Trypanosoma cruzi | DNA polymerase beta thumb, putative | 0.0042 | 0.0298 | 0.0305 |
| Trypanosoma brucei | mitochondrial DNA polymerase beta | 0.0296 | 0.9788 | 1 |
| Trypanosoma brucei | mitochondrial DNA polymerase beta-PAK | 0.014 | 0.3972 | 0.4058 |
| Chlamydia trachomatis | isoleucine--tRNA ligase | 0.0074 | 0.1521 | 0.5 |
| Echinococcus multilocularis | geminin | 0.0166 | 0.4941 | 0.4941 |
| Loa Loa (eye worm) | hypothetical protein | 0.0035 | 0.0062 | 0.0062 |
| Mycobacterium leprae | Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA GLYCOSYLASE) | 0.0112 | 0.2936 | 1 |
| Mycobacterium ulcerans | hypothetical protein | 0.0156 | 0.4562 | 1 |
| Trypanosoma brucei | DNA polymerase beta thumb, putative | 0.0042 | 0.0298 | 0.0305 |
| Trichomonas vaginalis | isoleucyl tRNA synthetase, putative | 0.0074 | 0.1521 | 1 |
| Trypanosoma brucei | isoleucyl-tRNA synthetase, putative | 0.0074 | 0.1521 | 0.1554 |
| Mycobacterium ulcerans | formamidopyrimidine-DNA glycosylase | 0.0112 | 0.2936 | 0.6387 |
| Plasmodium falciparum | isoleucine--tRNA ligase, putative | 0.0074 | 0.1521 | 0.388 |
| Echinococcus granulosus | beta LACTamase domain containing family member | 0.0035 | 0.0062 | 0.0062 |
| Loa Loa (eye worm) | hypothetical protein | 0.0035 | 0.0062 | 0.0062 |
| Plasmodium vivax | isoleucine--tRNA ligase, putative | 0.0074 | 0.1521 | 1 |
| Leishmania major | isoleucyl-tRNA synthetase, putative | 0.0074 | 0.1521 | 0.1554 |
| Mycobacterium ulcerans | isoleucyl-tRNA synthetase | 0.0074 | 0.1521 | 0.3242 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.12 uM | Inhibition of E. coli isoleucyl-tRNA synthetase | ChEMBL. | 10091687 |
| IC50 (binding) | = 0.12 uM | Compound tested for the inhibition of human isoleucyl-tRNA synthetase | ChEMBL. | 10091687 |
| IC50 (binding) | = 0.12 uM | Inhibition of E. coli isoleucyl-tRNA synthetase | ChEMBL. | 10091687 |
| IC50 (binding) | = 0.12 uM | Compound tested for the inhibition of human isoleucyl-tRNA synthetase | ChEMBL. | 10091687 |
| IC50 (binding) | = 0.24 uM | Compound tested for the inhibition of S. aureus isoleucyl-tRNA synthetase | ChEMBL. | 10091687 |
| IC50 (binding) | = 0.24 uM | Compound tested for the inhibition of S. aureus isoleucyl-tRNA synthetase | ChEMBL. | 10091687 |
| Selectivity (binding) | = 1 | Selectivity ratio of human to that of E. coli was determined for isoleucyl-tRNA synthetase | ChEMBL. | 10091687 |
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: CHEMBL123796
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.