Detailed information for compound 218193
Basic information
Technical information
- Name: Unnamed compound
- MW: 515.6 | Formula: C21H29N3O8S2
-
H donors: 4
H acceptors: 6
LogP: 0.66
Rotable bonds: 11
Rule of 5 violations (Lipinski): 2 - SMILES: COc1ccc(cc1)c1csc(n1)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COS(=O)(=O)NC(=O)[C@H](C(CC)C)N
- InChi: 1S/C21H29N3O8S2/c1-4-11(2)16(22)20(27)24-34(28,29)31-9-15-17(25)18(26)19(32-15)21-23-14(10-33-21)12-5-7-13(30-3)8-6-12/h5-8,10-11,15-19,25-26H,4,9,22H2,1-3H3,(H,24,27)/t11?,15-,16+,17-,18-,19-/m1/s1
- InChiKey: WNORCWSRNMBRBU-DPLAEZHRSA-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 |
|---|---|---|---|
| Homo sapiens | isoleucyl-tRNA synthetase | Starlite/ChEMBL | References |
| 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 |
|---|---|---|---|---|
| Mycobacterium ulcerans | dihydrofolate reductase DfrA | 0.0225 | 0.9925 | 1 |
| Wolbachia endosymbiont of Brugia malayi | formamidopyrimidine-DNA glycosylase | 0.0112 | 0.3609 | 1 |
| Mycobacterium tuberculosis | Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) | 0.0225 | 0.9925 | 1 |
| Mycobacterium tuberculosis | Hypothetical protein | 0.0053 | 0.0295 | 0.0298 |
| Plasmodium vivax | bifunctional dihydrofolate reductase-thymidylate synthase, putative | 0.0226 | 1 | 1 |
| Echinococcus granulosus | dihydrofolate reductase | 0.0225 | 0.9925 | 1 |
| Loa Loa (eye worm) | thymidylate synthase | 0.0112 | 0.3591 | 0.3214 |
| Echinococcus granulosus | thymidylate synthase | 0.0112 | 0.3591 | 0.3214 |
| Mycobacterium ulcerans | formamidopyrimidine-DNA glycosylase | 0.0112 | 0.3609 | 0.2521 |
| Toxoplasma gondii | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0226 | 1 | 1 |
| Echinococcus multilocularis | dihydrofolate reductase | 0.0225 | 0.9925 | 1 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase | 0.0226 | 1 | 1 |
| Trichomonas vaginalis | isoleucyl tRNA synthetase, putative | 0.0074 | 0.148 | 1 |
| Loa Loa (eye worm) | isoleucyl-tRNA synthetase | 0.0074 | 0.148 | 0.0952 |
| Brugia malayi | Dihydrofolate reductase | 0.0225 | 0.9925 | 1 |
| Echinococcus multilocularis | thymidylate synthase | 0.0112 | 0.3591 | 0.3214 |
| Plasmodium falciparum | isoleucine--tRNA ligase, putative | 0.0139 | 0.509 | 0.4236 |
| Mycobacterium tuberculosis | Probable thymidylate synthase ThyA (ts) (TSASE) | 0.0112 | 0.3591 | 0.3618 |
| Brugia malayi | isoleucyl-tRNA synthetase | 0.0074 | 0.148 | 0.123 |
| Schistosoma mansoni | dihydrofolate reductase | 0.0225 | 0.9925 | 1 |
| Mycobacterium leprae | Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA GLYCOSYLASE) | 0.0112 | 0.3609 | 0.2521 |
| Trypanosoma brucei | pteridine reductase 1 | 0.0202 | 0.8675 | 0.8445 |
| Schistosoma mansoni | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0112 | 0.3591 | 0.25 |
| Brugia malayi | dihydrofolate reductase family protein | 0.0225 | 0.9925 | 1 |
| Trypanosoma brucei | dihydrofolate reductase-thymidylate synthase | 0.0226 | 1 | 1 |
| Mycobacterium tuberculosis | Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA glycosylase) | 0.0112 | 0.3609 | 0.3637 |
| Mycobacterium leprae | DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) | 0.0225 | 0.9925 | 1 |
| Brugia malayi | thymidylate synthase | 0.0112 | 0.3591 | 0.3423 |
| Chlamydia trachomatis | dihydrofolate reductase | 0.0225 | 0.9925 | 1 |
| Mycobacterium leprae | PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) | 0.0112 | 0.3591 | 0.25 |
| Mycobacterium ulcerans | thymidylate synthase | 0.0112 | 0.3591 | 0.25 |
| Mycobacterium ulcerans | formamidopyrimidine-DNA glycosylase | 0.0112 | 0.3609 | 0.2521 |
| Plasmodium falciparum | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0226 | 1 | 1 |
| Onchocerca volvulus | 0.0112 | 0.3591 | 1 | |
| Treponema pallidum | isoleucyl-tRNA synthetase | 0.0074 | 0.148 | 0.5 |
| Mycobacterium tuberculosis | Possible DNA glycosylase | 0.0112 | 0.3609 | 0.3637 |
| Trypanosoma cruzi | isoleucyl-tRNA synthetase, putative | 0.0074 | 0.148 | 0.1221 |
| Brugia malayi | isoleucyl-tRNA synthetase family protein | 0.0074 | 0.148 | 0.123 |
| Loa Loa (eye worm) | dihydrofolate reductase | 0.0225 | 0.9925 | 1 |
| Echinococcus granulosus | isoleucyl tRNA synthetase, cytoplasmic | 0.0074 | 0.148 | 0.0952 |
| Entamoeba histolytica | isoleucyl-tRNA synthetase, putative | 0.0074 | 0.148 | 0.5 |
| Giardia lamblia | Isoleucyl-tRNA synthetase | 0.0074 | 0.148 | 0.5 |
| Leishmania major | pteridine reductase 1 | 0.0205 | 0.8826 | 0.8622 |
| Echinococcus multilocularis | isoleucyl tRNA synthetase, cytoplasmic | 0.0074 | 0.148 | 0.0952 |
| Loa Loa (eye worm) | hypothetical protein | 0.0074 | 0.148 | 0.0952 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.1 uM | Compound tested for the inhibition of S. aureus isoleucyl-tRNA synthetase | ChEMBL. | 10091687 |
| IC50 (binding) | = 0.1 uM | Inhibition of E. coli isoleucyl-tRNA synthetase | ChEMBL. | 10091687 |
| IC50 (binding) | = 0.1 uM | Compound tested for the inhibition of S. aureus isoleucyl-tRNA synthetase | ChEMBL. | 10091687 |
| IC50 (binding) | = 0.1 uM | Inhibition of E. coli isoleucyl-tRNA synthetase | ChEMBL. | 10091687 |
| IC50 (binding) | = 0.2 uM | Compound tested for the inhibition of human isoleucyl-tRNA synthetase | ChEMBL. | 10091687 |
| IC50 (binding) | = 0.2 uM | Compound tested for the inhibition of human isoleucyl-tRNA synthetase | ChEMBL. | 10091687 |
| Selectivity (binding) | = 2 | 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: CHEMBL333001
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.