Detailed information for compound 631954

Basic information

Technical information
  • TDR Targets ID: 631954
  • Name: ethyl 2-[[2-cyano-3-(4-dimethylaminophenyl)pr op-2-enoyl]amino]-4-(4-fluorophenyl)thiophene -3-carboxylate
  • MW: 463.524 | Formula: C25H22FN3O3S
  • H donors: 1 H acceptors: 3 LogP: 5.75 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1c(scc1c1ccc(cc1)F)NC(=O)C(=Cc1ccc(cc1)N(C)C)C#N
  • InChi: 1S/C25H22FN3O3S/c1-4-32-25(31)22-21(17-7-9-19(26)10-8-17)15-33-24(22)28-23(30)18(14-27)13-16-5-11-20(12-6-16)29(2)3/h5-13,15H,4H2,1-3H3,(H,28,30)/b18-13+
  • InChiKey: LCUVDPZYKFXRLV-QGOAFFKASA-N  

Network

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Synonyms

  • ethyl 2-[[(E)-2-cyano-3-(4-dimethylaminophenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
  • 2-[[(E)-2-cyano-3-(4-dimethylaminophenyl)-1-oxoprop-2-enyl]amino]-4-(4-fluorophenyl)-3-thiophenecarboxylic acid ethyl ester
  • 2-[[2-cyano-3-(4-dimethylaminophenyl)-1-oxoprop-2-enyl]amino]-4-(4-fluorophenyl)-3-thiophenecarboxylic acid ethyl ester
  • 2-[[2-cyano-3-(4-dimethylaminophenyl)acryloyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylic acid ethyl ester
  • 2-[[(E)-2-cyano-3-(4-dimethylaminophenyl)acryloyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylic acid ethyl 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
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.3213 0.9262
Toxoplasma gondii aldehyde dehydrogenase 0.0134 1 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0134 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0134 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.1149 0.5
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0038 0.1149 0.1149
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.006 0.3213 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0134 1 1
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0071 0.4172 0.4172
Schistosoma mansoni aldehyde dehydrogenase 0.0134 1 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0038 0.1149 0.3576
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0038 0.1149 0.5
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0038 0.1149 0.5
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0071 0.4172 0.3415
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0071 0.4172 0.3415
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0038 0.1149 1
Onchocerca volvulus 0.006 0.3213 0.5
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0063 0.3404 1
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.006 0.3213 0.2332
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0038 0.1149 0.3576
Mycobacterium ulcerans aldehyde dehydrogenase 0.0134 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0059 0.3119 0.3119
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0071 0.4172 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0071 0.4172 0.3584
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.006 0.3213 0.3213
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0071 0.4172 0.3415
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0038 0.1149 0.3576
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0059 0.3119 0.9706
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.006 0.3213 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0059 0.3119 0.9706
Mycobacterium ulcerans aldehyde dehydrogenase 0.0134 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0059 0.3119 0.9706
Loa Loa (eye worm) hypothetical protein 0.0038 0.1149 0.1268
Schistosoma mansoni 6-phosphofructokinase 0.006 0.3213 0.2332
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0038 0.1149 1
Schistosoma mansoni aldehyde dehydrogenase 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.3119 0.8896
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0071 0.4172 0.3584
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.006 0.3213 1
Echinococcus granulosus 6 phosphofructo 2 kinase:fructose 2 0.006 0.3213 0.2332

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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