Detailed information for compound 1461794

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 428.437 | Formula: C25H20N2O5
  • H donors: 1 H acceptors: 4 LogP: 4.3 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(/C=C/C(=O)c2ccc(cc2)O)ccc1OCc1nnc(o1)c1ccccc1
  • InChi: 1S/C25H20N2O5/c1-30-23-15-17(7-13-21(29)18-9-11-20(28)12-10-18)8-14-22(23)31-16-24-26-27-25(32-24)19-5-3-2-4-6-19/h2-15,28H,16H2,1H3/b13-7+
  • InChiKey: TWFQRLIPFCVDFO-NTUHNPAUSA-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
Echinococcus multilocularis sterol regulatory element binding protein 0.0047 0.0544 0.0559
Loa Loa (eye worm) hypothetical protein 0.0047 0.0544 0.094
Schistosoma mansoni hypothetical protein 0.0045 0.0402 0.0678
Echinococcus multilocularis Niemann Pick C1 protein 0.0156 0.9737 1
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0544 0.5
Mycobacterium ulcerans epoxide hydrolase EphA 0.0159 1 0.5
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0087 0.394 0.6803
Echinococcus multilocularis protein patched 0.0047 0.0544 0.0559
Onchocerca volvulus 0.0087 0.394 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0047 0.0544 0.094
Echinococcus granulosus expressed conserved protein 0.0102 0.5234 0.5376
Echinococcus granulosus sterol regulatory element binding protein 0.0047 0.0544 0.0559
Echinococcus granulosus Protein patched homolog 1 0.0047 0.0544 0.0559
Echinococcus multilocularis Niemann Pick C1 protein 0.0109 0.5792 0.5949
Echinococcus multilocularis protein dispatched 1 0.0053 0.1102 0.1132
Loa Loa (eye worm) hypothetical protein 0.0109 0.5792 1
Schistosoma mansoni hypothetical protein 0.0045 0.0402 0.0678
Loa Loa (eye worm) hypothetical protein 0.0057 0.1432 0.2472
Brugia malayi CHE-14 protein 0.0047 0.0544 0.094
Echinococcus multilocularis expressed conserved protein 0.0102 0.5234 0.5376
Brugia malayi Thrombospondin type 1 domain containing protein 0.0087 0.394 0.6803
Schistosoma mansoni hypothetical protein 0.0045 0.0402 0.0678
Echinococcus granulosus Niemann Pick C1 protein 0.0109 0.5792 0.5949
Schistosoma mansoni hypothetical protein 0.0087 0.394 0.664
Schistosoma mansoni hypothetical protein 0.0045 0.0402 0.0678
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0109 0.5792 0.5
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0111 0.5934 1
Brugia malayi Niemann-Pick C1 protein precursor 0.0109 0.5792 1
Schistosoma mansoni patched 1 0.0047 0.0544 0.0917
Echinococcus granulosus Niemann Pick C1 protein 0.0156 0.9737 1

Activities

Activity type Activity value Assay description Source Reference
IZ (functional) = 16 mm Antifungal activity against Candida albicans at 100 ug/ml after 48 hrs by agar diffusion method ChEMBL. 20965619
IZ (functional) = 18 mm Antifungal activity against Candida albicans at 200 ug/ml after 48 hrs by agar diffusion method ChEMBL. 20965619
IZ (functional) = 21 mm Antibacterial activity against Escherichia coli ATCC 25922 at 100 ug/ml after 24 hrs by disc-diffusion method ChEMBL. 20965619
IZ (functional) = 23 mm Antibacterial activity against Escherichia coli ATCC 25922 at 200 ug/ml after 24 hrs by disc-diffusion method ChEMBL. 20965619
MBC (functional) = 50 ug ml-1 Antibacterial activity against Escherichia coli ATCC 25922 after 18 to 24 hrs ChEMBL. 20965619
MFC (functional) = 25 ug ml-1 Antifungal activity against Candida albicans after 48 hrs ChEMBL. 20965619
MIC (functional) = 12.5 ug ml-1 Antibacterial activity against Escherichia coli ATCC 25922 after 24 hrs by broth dilution technique ChEMBL. 20965619
MIC (functional) = 12.5 ug ml-1 Antifungal activity against Candida albicans after 48 hrs ChEMBL. 20965619

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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