Detailed information for compound 1481104

Basic information

Technical information
  • TDR Targets ID: 1481104
  • Name: 2-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzi midazol-1-yl]-1-morpholin-4-ylethanone
  • MW: 427.517 | Formula: C22H25N3O4S
  • H donors: 0 H acceptors: 2 LogP: 3.18 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)OCCSc1nc2c(n1CC(=O)N1CCOCC1)cccc2
  • InChi: 1S/C22H25N3O4S/c1-27-17-6-8-18(9-7-17)29-14-15-30-22-23-19-4-2-3-5-20(19)25(22)16-21(26)24-10-12-28-13-11-24/h2-9H,10-16H2,1H3
  • InChiKey: SSORROYUURFZGD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-morpholino-ethanone
  • 2-[2-[2-(4-methoxyphenoxy)ethylthio]-1-benzimidazolyl]-1-morpholinoethanone
  • 2-[2-[2-(4-methoxyphenoxy)ethylthio]benzimidazol-1-yl]-1-morpholino-ethanone
  • 2-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-morpholin-4-yl-ethanone
  • D347-0497
  • NCGC00119295-01

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 3-ketoacyl-ACP reductase 0.0012 0.0162 0.0013
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0012 0.0162 0.0013
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0012 0.0162 0.0252
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0012 0.0162 0.0162
Trichomonas vaginalis hypothetical protein 0.0179 0.7046 0.5
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0012 0.0162 0.0013
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0012 0.0162 0.0013
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0179 0.7046 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0012 0.0162 0.0013
Mycobacterium ulcerans short chain dehydrogenase 0.0012 0.0162 0.0013
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0012 0.0162 1
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0012 0.0162 1
Mycobacterium ulcerans short chain dehydrogenase 0.0012 0.0162 0.0013
Brugia malayi Cytochrome P450 family protein 0.0012 0.0152 0.0152
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0012 0.0162 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0012 0.0152 0.0152
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0012 0.0162 0.0013
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0179 0.7046 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.0179 0.7046 1
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0179 0.7046 1
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0012 0.0162 1
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0012 0.0162 0.5
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0179 0.7046 1
Schistosoma mansoni hypothetical protein 0.005 0.1725 0.2686
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0012 0.0162 1
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0012 0.0162 0.0013
Mycobacterium ulcerans short chain dehydrogenase 0.0012 0.0162 0.0013
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0179 0.7046 1
Mycobacterium ulcerans oxidoreductase 0.0012 0.0162 0.0013
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0012 0.0162 0.0013
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0012 0.0162 0.0013
Mycobacterium ulcerans short chain dehydrogenase 0.0012 0.0162 0.0013
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0012 0.0162 0.0252
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0012 0.0162 0.0162
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0012 0.0162 1
Onchocerca volvulus 0.0012 0.0162 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0012 0.0162 0.0013
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0012 0.0162 0.0013
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0179 0.7046 1
Onchocerca volvulus 0.0012 0.0162 1
Trypanosoma brucei pteridine reductase 1 0.0012 0.0162 1
Mycobacterium ulcerans short chain dehydrogenase 0.0012 0.0162 0.0013
Loa Loa (eye worm) hypothetical protein 0.0008 0.0011 0.0011
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0012 0.0162 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0012 0.0162 0.0013
Loa Loa (eye worm) retinol dehydrogenase 12 0.0012 0.0162 0.0162
Mycobacterium ulcerans short chain dehydrogenase 0.0012 0.0162 0.0013
Echinococcus granulosus geminin 0.0164 0.6423 1
Schistosoma mansoni hypothetical protein 0.0164 0.6423 1
Mycobacterium ulcerans short chain dehydrogenase 0.0012 0.0162 0.0013
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0012 0.0162 0.0252
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0179 0.7046 1
Loa Loa (eye worm) oxidoreductase 0.0012 0.0162 0.0162
Echinococcus multilocularis geminin 0.0164 0.6423 1
Mycobacterium ulcerans 20-beta-hydroxysteroid dehydrogenase FabG3 0.0012 0.0162 0.0013
Leishmania major pteridine reductase 1 0.0012 0.0162 1
Mycobacterium ulcerans 3-alpha-hydroxysteroid dehydrogenase 0.0012 0.0162 0.0013
Schistosoma mansoni dihydropteridine reductase 0.0012 0.0162 0.0252
Loa Loa (eye worm) CYP4Cod1 0.0012 0.0152 0.0152
Mycobacterium ulcerans short chain dehydrogenase 0.0012 0.0162 0.0013
Brugia malayi Cytochrome P450 family protein 0.0012 0.0152 0.0152
Mycobacterium ulcerans short chain dehydrogenase 0.0012 0.0162 0.0013
Schistosoma mansoni hypothetical protein 0.0164 0.6423 1
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0012 0.0162 0.0162
Loa Loa (eye worm) cytochrome P450 family protein 0.0012 0.0152 0.0152
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0251 1 1
Mycobacterium ulcerans short chain dehydrogenase 0.0012 0.0162 0.0013
Trypanosoma brucei oxidoreductase-like protein 0.0012 0.0162 1
Mycobacterium ulcerans 3-oxoacyl-ACP reductase 0.0012 0.0162 0.0013
Mycobacterium ulcerans short chain dehydrogenase 0.0012 0.0162 0.0013
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0012 0.0162 0.0013
Mycobacterium ulcerans 3-oxoacyl-ACP reductase 0.0012 0.0162 0.0013
Loa Loa (eye worm) hypothetical protein 0.0012 0.0162 0.0162
Leishmania major oxidoreductase-like protein 0.0012 0.0162 1
Mycobacterium ulcerans short chain dehydrogenase 0.0012 0.0162 0.0013

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 20.5962 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

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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