Detailed information for compound 1146587

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 294.326 | Formula: C13H14N2O4S
  • H donors: 3 H acceptors: 4 LogP: 2.92 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(C)(C)C)c1sc2c(c1N)cc(c(=O)[nH]2)C(=O)O
  • InChi: 1S/C13H14N2O4S/c1-13(2,3)9(16)8-7(14)5-4-6(12(18)19)10(17)15-11(5)20-8/h4H,14H2,1-3H3,(H,15,17)(H,18,19)
  • InChiKey: VLYJYYYEJOSFST-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0018 0.0313 0.5
Plasmodium falciparum histone acetyltransferase GCN5 0.004 0.1758 0.6485
Brugia malayi Thioredoxin reductase 0.0052 0.254 0.2864
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0119 0.6906 0.8837
Echinococcus granulosus histone acetyltransferase KAT2B 0.0044 0.1996 0.2031
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.2206 0.2211
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.2206 0.2284
Loa Loa (eye worm) glutathione reductase 0.0052 0.254 0.0502
Echinococcus granulosus histone acetyltransferase KAT2B 0.0144 0.8597 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0044 0.1996 0.7557
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.2206 0.2211
Trypanosoma brucei trypanothione reductase 0.0052 0.254 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0052 0.254 0.2688
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0052 0.254 0.2985
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0149 0.887 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.2206 0.1953
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0018 0.0313 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0052 0.254 0.2602
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0132 0.7773 1
Brugia malayi acetyltransferase, GNAT family protein 0.0149 0.887 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.2206 0.2284
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0044 0.1996 0.7557
Toxoplasma gondii thioredoxin reductase 0.0052 0.254 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0018 0.0313 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0044 0.1996 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0119 0.6906 0.8837
Plasmodium vivax glutathione reductase, putative 0.0052 0.254 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.2206 0.2487
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0149 0.887 0.8833
Mycobacterium tuberculosis Probable reductase 0.0119 0.6906 0.8837
Giardia lamblia Histone acetyltransferase GCN5 0.004 0.1758 1
Loa Loa (eye worm) acetyltransferase 0.0149 0.887 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0119 0.6906 0.8837
Treponema pallidum NADH oxidase 0.0018 0.0313 0.5
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0132 0.7773 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0018 0.0313 0.0353
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0018 0.0313 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.2206 0.1953
Plasmodium falciparum thioredoxin reductase 0.0052 0.254 1
Trypanosoma cruzi trypanothione reductase, putative 0.0052 0.254 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0044 0.1996 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0018 0.0313 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0132 0.7773 1
Loa Loa (eye worm) thioredoxin reductase 0.0052 0.254 0.0502
Leishmania major trypanothione reductase 0.0052 0.254 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0119 0.6906 0.8837
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0044 0.1996 0.7557
Plasmodium falciparum glutathione reductase 0.0052 0.254 1
Plasmodium vivax thioredoxin reductase, putative 0.0052 0.254 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.2206 0.1953
Mycobacterium tuberculosis Probable oxidoreductase 0.0132 0.7773 1
Entamoeba histolytica acetyltransferase, GNAT family 0.004 0.1758 0.5
Brugia malayi glutathione reductase 0.0052 0.254 0.2864
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0119 0.6906 0.8837
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0018 0.0313 0.5

Activities

No activities found for this compound.

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.

External resources for this compound

Bibliographic References

No literature references available for this target.

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