Detailed information for compound 503823

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 304.295 | Formula: C16H16O6
  • H donors: 2 H acceptors: 4 LogP: 2.02 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC1=C2OC(=O)c3c2c(C(=O)C1(C)O)c(cc3O)C(C)C
  • InChi: 1S/C16H16O6/c1-6(2)7-5-8(17)10-11-9(7)13(18)16(3,20)14(21-4)12(11)22-15(10)19/h5-6,17,20H,1-4H3
  • InChiKey: JYUFSZQBCUGFJN-UHFFFAOYSA-N  

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
Giardia lamblia Hypothetical protein 0.004 0.0691 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0342 1 1
Entamoeba histolytica hypothetical protein 0.0039 0.066 0.066
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.004 0.0691 0.0691
Plasmodium falciparum nitric oxide synthase, putative 0.0045 0.0847 0.0847
Trypanosoma cruzi agmatinase, putative 0.0125 0.3305 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0045 0.0847 0.2562
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0045 0.0847 0.2562
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.066 0.0349
Giardia lamblia Nitric oxide synthase, inducible 0.004 0.0691 0.5
Plasmodium falciparum arginase 0.0342 1 1
Schistosoma mansoni cytochrome P450 reductase 0.0045 0.0847 0.0702
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0045 0.0847 0.0847
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0045 0.0847 0.2562
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0045 0.0847 0.2562
Schistosoma mansoni hypothetical protein 0.0039 0.066 0.0512
Treponema pallidum flavodoxin 0.0017 0 0.5
Entamoeba histolytica hypothetical protein 0.0039 0.066 0.066
Entamoeba histolytica hypothetical protein 0.0039 0.066 0.066
Echinococcus multilocularis arginase 2, mitochondrial 0.0342 1 1
Leishmania major p450 reductase, putative 0.0045 0.0847 0.0847
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0045 0.0847 0.0542
Trypanosoma cruzi p450 reductase, putative 0.0045 0.0847 0.2562
Chlamydia trachomatis sulfite reductase 0.0028 0.0322 0.5
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0045 0.0847 0.0542
Leishmania major agmatinase-like protein 0.0125 0.3305 0.3305
Loa Loa (eye worm) hypothetical protein 0.0045 0.0847 1
Trichomonas vaginalis Arginase, putative 0.0342 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.066 0.0349
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0045 0.0847 0.2562
Trypanosoma cruzi arginase, putative 0.0125 0.3305 1
Trichomonas vaginalis conserved hypothetical protein 0.0342 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0028 0.0322 0.3805
Trypanosoma brucei agmatinase, putative 0.0125 0.3305 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0045 0.0847 0.2562
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0045 0.0847 0.0542
Schistosoma mansoni NADPH flavin oxidoreductase 0.0022 0.0166 0.0011
Brugia malayi flavodoxin family protein 0.0045 0.0847 1
Trichomonas vaginalis sulfite reductase, putative 0.0045 0.0847 0.0847
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0045 0.0847 0.5
Echinococcus granulosus arginase 2 mitochondrial 0.0342 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0022 0.0156 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0028 0.0322 0.0169
Trypanosoma cruzi agmatinase, putative 0.0125 0.3305 1
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.066 0.0512
Echinococcus multilocularis 0.0342 1 1
Brugia malayi FAD binding domain containing protein 0.0045 0.0847 1
Leishmania major cytochrome P450 reductase, putative 0.004 0.0691 0.0691
Toxoplasma gondii flavodoxin domain-containing protein 0.0022 0.0156 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0045 0.0847 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0045 0.0847 0.2562
Leishmania major arginase 0.0342 1 1
Entamoeba histolytica Arginase, putative 0.0342 1 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0045 0.0847 0.0542
Schistosoma mansoni arginase 0.0342 1 1
Brugia malayi FAD binding domain containing protein 0.0028 0.0322 0.3805
Brugia malayi hypothetical protein 0.0039 0.066 0.7796
Plasmodium vivax flavodoxin domain containing protein 0.004 0.0691 0.0691
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0045 0.0847 0.0847
Plasmodium vivax arginase, putative 0.0342 1 1
Trypanosoma cruzi arginase, putative 0.0125 0.3305 1
Entamoeba histolytica hypothetical protein 0.0039 0.066 0.066

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 10 uM Cytotoxicity against human HGC27 cells by MTT assay ChEMBL. 17764148
IC50 (functional) > 10 uM Cytotoxicity against human HGC27 cells by MTT assay ChEMBL. 17764148

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 17764148

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

1 literature reference was collected for this gene.

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