Detailed information for compound 56018

Basic information

Technical information
  • TDR Targets ID: 56018
  • Name: methyl (E)-2-cyano-3-(3-iodo-4-phenoxyphenyl) prop-2-enoate
  • MW: 405.187 | Formula: C17H12INO3
  • H donors: 0 H acceptors: 2 LogP: 4.31 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)/C(=C/c1ccc(c(c1)I)Oc1ccccc1)/C#N
  • InChi: 1S/C17H12INO3/c1-21-17(20)13(11-19)9-12-7-8-16(15(18)10-12)22-14-5-3-2-4-6-14/h2-10H,1H3/b13-9+
  • InChiKey: INOKMBDWJHSDKM-UKTHLTGXSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • methyl (E)-2-cyano-3-(3-iodo-4-phenoxy-phenyl)prop-2-enoate
  • (E)-2-cyano-3-(3-iodo-4-phenoxyphenyl)-2-propenoic acid methyl ester
  • (E)-2-cyano-3-(3-iodo-4-phenoxy-phenyl)acrylic acid methyl ester
  • methyl (E)-2-cyano-3-[3-iodo-4-(phenoxy)phenyl]prop-2-enoate
  • (E)-2-cyano-3-[3-iodo-4-(phenoxy)phenyl]prop-2-enoic acid methyl ester
  • (E)-2-cyano-3-[3-iodo-4-(phenoxy)phenyl]acrylic acid methyl ester

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 mannosyl oligosaccharide 1,2 alpha mannosidase 0.0294 1 1
Echinococcus multilocularis alpha mannosidase 2 0.0068 0.1229 0.1069
Loa Loa (eye worm) hypothetical protein 0.0041 0.018 0.0074
Loa Loa (eye worm) hypothetical protein 0.0041 0.018 0.0074
Loa Loa (eye worm) hypothetical protein 0.0294 1 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0366 0.0262
Loa Loa (eye worm) hypothetical protein 0.0068 0.1229 0.1135
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0294 1 1
Echinococcus granulosus er degradation enhancing alpha mannosidase 0.0041 0.018 0.018
Trypanosoma brucei lysosomal alpha-mannosidase precursor, putative 0.0045 0.0366 1
Echinococcus granulosus er degradation enhancing alpha mannosidase 0.0041 0.018 0.018
Mycobacterium ulcerans alpha-mannosidase 0.0045 0.0366 0.5
Echinococcus granulosus endoplasmic reticulum mannosyl oligosaccharide 0.0294 1 1
Trypanosoma cruzi lysosomal alpha-mannosidase precursor, putative 0.0045 0.0366 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.018 0.0074
Schistosoma mansoni mannosyl-oligosaccharide alpha-12-mannosidase 0.0294 1 1
Schistosoma mansoni lysosomal alpha-mannosidase (mannosidase alpha class 2b member 1) 0.0045 0.0366 0.019
Loa Loa (eye worm) hypothetical protein 0.0294 1 1
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0294 1 1
Schistosoma mansoni mannosidase alpha class 2a 0.0068 0.1229 0.1069
Brugia malayi lysosomal alpha-mannosidase 0.0045 0.0366 0.019
Echinococcus granulosus er degradation enhancer mannosidase alpha 0.0041 0.018 0.018
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0294 1 1
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0294 1 1
Echinococcus granulosus er degradation enhancing alpha mannosidase 0.0041 0.018 0.018
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0294 1 1
Onchocerca volvulus 0.0045 0.0366 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0294 1 1
Brugia malayi Glycosyl hydrolases family 38 protein 0.0045 0.0366 0.019
Echinococcus multilocularis lysosomal alpha mannosidase 0.0045 0.0366 0.019
Trichomonas vaginalis alpha-mannosidase 2c1, putative 0.0045 0.0366 0.019
Echinococcus granulosus mannosyl oligosaccharide 12 alpha mannosidase 0.0294 1 1
Loa Loa (eye worm) hypothetical protein 0.0254 0.8429 0.8412
Loa Loa (eye worm) hypothetical protein 0.0041 0.018 0.0074
Trypanosoma cruzi lysosomal alpha-mannosidase precursor, putative 0.0045 0.0366 1
Echinococcus granulosus lysosomal alpha mannosidase 0.0045 0.0366 0.0366
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0294 1 1
Schistosoma mansoni lysosomal alpha-mannosidase (mannosidase alpha class 2b member 1) 0.0045 0.0366 0.019
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0294 1 1
Brugia malayi Glycosyl hydrolases family 38 protein 0.0068 0.1229 0.1069
Loa Loa (eye worm) glycosyl hydrolase family 38 protein 0.0045 0.0366 0.0262
Onchocerca volvulus 0.0045 0.0366 0.5
Echinococcus multilocularis transfer RNA-Trp 0.0294 1 1
Echinococcus granulosus alpha mannosidase 2 0.0039 0.0106 0.0106
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0294 1 1
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0294 1 1
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0294 1 1
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0294 1 1
Loa Loa (eye worm) mannosidase 0.0294 1 1
Trichomonas vaginalis alpha-mannosidase, putative 0.0045 0.0366 0.019
Brugia malayi Glycosyl hydrolases family 38 protein 0.0045 0.0366 0.019
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0294 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.018 0.0074
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0294 1 1
Echinococcus multilocularis endoplasmic reticulum mannosyl oligosaccharide 0.0294 1 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 80 uM Inhibition of proliferation in NCI panel of 60 human cell lines (Range is 20-80 uM) ChEMBL. 10780912
GI50 (functional) = 80 uM Inhibition of proliferation in NCI panel of 60 human cell lines (Range is 20-80 uM) ChEMBL. 10780912

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.