Detailed information for compound 940454

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 425.908 | Formula: C23H24ClN3O3
  • H donors: 0 H acceptors: 2 LogP: 4.32 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C/C(=C\c1ccccc1OCCCN1CCOCC1)/c1noc2c1cccc2.Cl
  • InChi: 1S/C23H23N3O3.ClH/c24-17-19(23-20-7-2-4-9-22(20)29-25-23)16-18-6-1-3-8-21(18)28-13-5-10-26-11-14-27-15-12-26;/h1-4,6-9,16H,5,10-15H2;1H/b19-16+;
  • InChiKey: HDMRMDLLYIBTAX-PXMDEAMVSA-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 dipeptidyl-peptidase 9 (S09 family) 0.0306 0.2852 0.2791
Echinococcus multilocularis serotonin receptor 0.0099 0.0404 0.0321
Entamoeba histolytica prolyl oligopeptidase family protein 0.0072 0.0085 0.5
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0072 0.0085 0.5
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0306 0.2852 0.2791
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.091 1 1
Loa Loa (eye worm) hypothetical protein 0.0099 0.0404 0.0404
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0072 0.0085 0.5
Loa Loa (eye worm) hypothetical protein 0.0234 0.1999 0.1999
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.058 0.0499
Loa Loa (eye worm) hypothetical protein 0.0072 0.0085 0.0085
Echinococcus multilocularis raf serine:threonine protein kinase 0.0114 0.058 0.0499
Plasmodium falciparum peptidase, putative 0.0072 0.0085 0.5
Loa Loa (eye worm) hypothetical protein 0.0072 0.0085 0.0085
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.029 0.266 0.2597
Loa Loa (eye worm) hypothetical protein 0.0072 0.0085 0.0085
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0306 0.2852 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0072 0.0085 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0072 0.0085 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0072 0.0085 0.5
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0072 0.0085 0.5
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.091 1 1
Brugia malayi Raf kinase 0.011 0.0533 0.0452
Echinococcus multilocularis serotonin receptor 0.0099 0.0404 0.0321
Loa Loa (eye worm) hypothetical protein 0.0099 0.0404 0.0404
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0306 0.2852 1
Echinococcus granulosus raf serine:threonine protein kinase 0.0114 0.058 0.0499
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.091 1 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0306 0.2852 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.091 1 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0072 0.0085 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0072 0.0085 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.0072 0.0085 0.5
Plasmodium vivax hypothetical protein, conserved 0.0072 0.0085 0.5
Mycobacterium tuberculosis Probable peptidase 0.0072 0.0085 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.0099 0.0404 0.0321
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0306 0.2852 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0072 0.0085 0.5
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0306 0.2852 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0099 0.0404 0.0321
Giardia lamblia Alanyl dipeptidyl peptidase 0.0072 0.0085 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0306 0.2852 0.2791
Brugia malayi hypothetical protein 0.0234 0.1999 0.193
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0072 0.0085 0.5
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0306 0.2852 1
Loa Loa (eye worm) prolyl oligopeptidase 0.091 1 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.0306 0.2852 0.2791
Entamoeba histolytica prolyl oligopeptidase family protein 0.0072 0.0085 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.0072 0.0085 0.0085
Loa Loa (eye worm) raf kinase 0.0113 0.0565 0.0565

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 46 % Percent inhibition of the charcoal meal transfer in mice(100 mg/kg). ChEMBL. 7143364

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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