Detailed information for compound 1818363

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 436.503 | Formula: C22H16N2O4S2
  • H donors: 1 H acceptors: 4 LogP: 4.12 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C/C(=C\c1ccc(cc1)OC)/C=C/1\SC(=S)N(C1=O)c1ccc(cc1)CC(=O)O
  • InChi: 1S/C22H16N2O4S2/c1-28-18-8-4-14(5-9-18)10-16(13-23)11-19-21(27)24(22(29)30-19)17-6-2-15(3-7-17)12-20(25)26/h2-11H,12H2,1H3,(H,25,26)/b16-10-,19-11-
  • InChiKey: ICIJKJRUNGBZFZ-UBPKGZPWSA-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
Schistosoma mansoni jumonji/arid domain-containing protein 0.004 0.016 0.016
Echinococcus multilocularis jumonji domain containing protein 0.0046 0.0297 0.0297
Toxoplasma gondii hypothetical protein 0.0075 0.0953 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0108 0.1726 0.1726
Toxoplasma gondii peptidase, M28 family protein 0.0075 0.0953 1
Echinococcus multilocularis lysine specific demethylase 5A 0.004 0.016 0.016
Trichomonas vaginalis conserved hypothetical protein 0.0075 0.0953 0.5
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0075 0.0953 0.5
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0075 0.0953 0.0953
Trypanosoma brucei hypothetical protein, conserved 0.0241 0.4778 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.0953 0.0953
Schistosoma mansoni glutaminyl-peptide cyclotransferase-related 0.0075 0.0953 0.0953
Brugia malayi jmjC domain containing protein 0.004 0.016 0.016
Plasmodium vivax hypothetical protein, conserved 0.0033 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0075 0.0953 0.5
Mycobacterium ulcerans hypothetical protein 0.0075 0.0953 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0108 0.1726 0.1726
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0075 0.0953 0.0953
Echinococcus granulosus lysine specific demethylase 5A 0.004 0.016 0.016
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.0075 0.0953 0.5
Schistosoma mansoni Fxna peptidase (M28 family) 0.0075 0.0953 0.0953
Loa Loa (eye worm) hypothetical protein 0.0075 0.0953 0.0953
Onchocerca volvulus Fxna peptidase homolog 0.0075 0.0953 0.0953
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0075 0.0953 0.0953
Onchocerca volvulus Fxna peptidase homolog 0.0075 0.0953 0.0953
Schistosoma mansoni nicalin (M28 family) 0.0075 0.0953 0.0953
Onchocerca volvulus Fxna peptidase homolog 0.0075 0.0953 0.0953
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.0469 1 1
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0075 0.0953 0.5
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0075 0.0953 0.0953
Schistosoma mansoni jumonji/arid domain-containing protein 0.004 0.016 0.016
Brugia malayi leucyl aminopeptidase 0.0075 0.0953 0.0953
Brugia malayi FXNA 0.0075 0.0953 0.0953
Mycobacterium tuberculosis Conserved protein 0.0075 0.0953 0.5
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.0469 1 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.0542 0.0542
Loa Loa (eye worm) hypothetical protein 0.0075 0.0953 0.0953
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0075 0.0953 0.0953
Echinococcus granulosus jumonji domain containing protein 0.0046 0.0297 0.0297
Brugia malayi jmjC domain containing protein 0.0108 0.1726 0.1726
Onchocerca volvulus 0.0075 0.0953 0.0953
Loa Loa (eye worm) hypothetical protein 0.0469 1 1
Brugia malayi nicalin 0.0075 0.0953 0.0953
Loa Loa (eye worm) jmjC domain-containing protein 0.0068 0.0808 0.0808
Giardia lamblia PHD finger protein 15 0.0033 0 0.5
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0075 0.0953 0.0953
Loa Loa (eye worm) leucyl aminopeptidase 0.0075 0.0953 0.0953
Loa Loa (eye worm) hypothetical protein 0.0075 0.0953 0.0953
Schistosoma mansoni jumonji domain containing protein 0.0086 0.1216 0.1216
Loa Loa (eye worm) jmjC domain-containing protein 0.004 0.016 0.016
Trypanosoma cruzi hypothetical protein, conserved 0.0241 0.4778 1
Trichomonas vaginalis conserved hypothetical protein 0.0075 0.0953 0.5
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.0469 1 1
Leishmania major hypothetical protein, conserved 0.0241 0.4778 1
Plasmodium falciparum phd finger protein, putative 0.0033 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0241 0.4778 1
Onchocerca volvulus Glutaminyl cyclase homolog 0.0469 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) < 50 % Inhibition of rat kidney NADPH-dependent aldose reductase assessed as DL-glyceraldehyde conversion to glycerol at 1 uM preincubated for 20 mins followed by NADPH addition measured after 5 mins by UV-Visible spectrophotometric analysis relative to control ChEMBL. 24275248

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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