Detailed information for compound 896546

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 449.499 | Formula: C25H27N3O5
  • H donors: 1 H acceptors: 3 LogP: 4.1 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCNc1cc(N2CCCC(C2)C(=O)OCC)c2c3c1C(=O)c1ccccc1c3on2
  • InChi: 1S/C25H27N3O5/c1-3-32-25(30)15-7-6-11-28(14-15)19-13-18(26-10-12-31-2)20-21-22(19)27-33-24(21)17-9-5-4-8-16(17)23(20)29/h4-5,8-9,13,15,26H,3,6-7,10-12,14H2,1-2H3
  • InChiKey: BWCDLITZKDJBMY-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
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0133 0.451 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0055 0.137 0.3038
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.004 0.0782 0.1733
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.004 0.0782 0.1733
Loa Loa (eye worm) follicle stimulating hormone receptor 0.027 1 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0133 0.451 1
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0133 0.451 0.451
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0133 0.451 1
Echinococcus multilocularis sterol regulatory element binding protein 0.0055 0.137 0.3038
Echinococcus multilocularis protein dispatched 1 0.0055 0.137 0.3038
Echinococcus multilocularis Niemann Pick C1 protein 0.0055 0.137 0.3038
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.004 0.0782 0.1733
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0133 0.451 1
Onchocerca volvulus Bile acid receptor homolog 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0133 0.451 0.451
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.004 0.0782 0.1733
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.004 0.0782 0.5
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.004 0.0782 0.1733
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0062 0.1677 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0133 0.451 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0782 0.0782
Schistosoma mansoni patched 1 0.0055 0.137 0.3038
Echinococcus multilocularis ubiquitin specific protease 41 0.004 0.0782 0.1733
Echinococcus granulosus Niemann Pick C1 protein 0.0055 0.137 0.3038
Onchocerca volvulus Protein ultraspiracle homolog 0.0021 0 0.5
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0055 0.137 0.137
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0062 0.1677 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0062 0.1677 1
Echinococcus granulosus Protein patched homolog 1 0.0055 0.137 0.3038
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0133 0.451 0.5
Echinococcus multilocularis protein patched 0.0055 0.137 0.3038
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0021 0 0.5
Brugia malayi CHE-14 protein 0.0055 0.137 0.137
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0062 0.1677 1
Trichomonas vaginalis conserved hypothetical protein 0.0055 0.137 0.6576
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.004 0.0782 0.1733
Onchocerca volvulus 0.0021 0 0.5
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0133 0.451 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.137 0.137
Echinococcus granulosus ubiquitin specific protease 41 0.004 0.0782 0.1733
Echinococcus granulosus sterol regulatory element binding protein 0.0055 0.137 0.3038
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0133 0.451 1
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.004 0.0782 0.0782

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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