Detailed information for compound 766477

Basic information

Technical information
  • TDR Targets ID: 766477
  • Name: ethyl 4-(6-amino-3,5-dicyano-4-thiophen-2-ylp yridin-2-yl)sulfanyl-3-oxobutanoate
  • MW: 386.448 | Formula: C17H14N4O3S2
  • H donors: 1 H acceptors: 5 LogP: 2.82 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)CC(=O)CSc1nc(N)c(c(c1C#N)c1cccs1)C#N
  • InChi: 1S/C17H14N4O3S2/c1-2-24-14(23)6-10(22)9-26-17-12(8-19)15(13-4-3-5-25-13)11(7-18)16(20)21-17/h3-5H,2,6,9H2,1H3,(H2,20,21)
  • InChiKey: GRKDVQBGFUSKRG-UHFFFAOYSA-N  

Network

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Synonyms

  • ethyl 4-[[6-amino-3,5-dicyano-4-(2-thienyl)-2-pyridyl]sulfanyl]-3-oxo-butanoate
  • 4-[[6-amino-3,5-dicyano-4-(2-thienyl)-2-pyridyl]thio]-3-oxobutanoic acid ethyl ester
  • 4-[[6-amino-3,5-dicyano-4-(2-thienyl)-2-pyridyl]thio]-3-keto-butyric acid ethyl ester
  • ethyl 4-(6-amino-3,5-dicyano-4-thiophen-2-yl-pyridin-2-yl)sulfanyl-3-oxo-butanoate
  • ChemDiv1_017737
  • 4-(6-Amino-3,5-dicyano-4-thiophen-2-yl-pyridin-2-ylsulfanyl)-3-oxo-butyric acid
  • BAS 01107822
  • A0440/0020351
  • AG-205/11317121

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 lanosterol synthase, putative 0.0323 0.2489 0.2445
Echinococcus granulosus lamin b receptor 0.0094 0.0378 0.0841
Echinococcus multilocularis lamin b receptor 0.0094 0.0378 0.0557
Trypanosoma cruzi Emopamil binding protein, putative 0.0283 0.2125 0.1815
Echinococcus granulosus tm gpcr rhodopsin 0.054 0.4494 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0058 0.0085
Echinococcus multilocularis geminin 0.0166 0.1042 0.1537
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0058 0.0272
Leishmania major 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0283 0.2125 0.2079
Loa Loa (eye worm) hypothetical protein 0.0582 0.4873 0.4873
Trypanosoma cruzi lanosterol synthase, putative 0.0344 0.268 0.2392
Trypanosoma brucei lanosterol synthase 0.0344 0.268 0.2392
Leishmania major sterol 24-c-methyltransferase, putative 0.0377 0.2984 0.2943
Trypanosoma brucei sterol 24-c-methyltransferase, putative 0.0377 0.2984 0.2708
Loa Loa (eye worm) hypothetical protein 0.1138 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0058 0.5
Trypanosoma brucei Sterol methyltransferase, putative 0.0377 0.2984 0.2708
Schistosoma mansoni hypothetical protein 0.0282 0.2113 1
Trypanosoma cruzi lanosterol synthase, putative 0.0344 0.268 0.2392
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.054 0.4494 0.6625
Schistosoma mansoni hypothetical protein 0.0166 0.1042 0.4933
Brugia malayi S-adenosyl-methionine cycloartenol-C24-methyltransferase 0.0184 0.1205 0.1205
Trypanosoma brucei sterol 24-c-methyltransferase, putative 0.0377 0.2984 0.2708
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0212 0.1463 1
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0283 0.2125 0.1815
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0058 0.5
Trypanosoma cruzi sterol 24-c-methyltransferase, putative 0.0377 0.2984 0.2708
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0058 0.5
Trypanosoma cruzi sterol 24-c-methyltransferase, putative 0.0377 0.2984 0.2708
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0789 0.6784 1
Schistosoma mansoni Lamin B receptor (ERG24) 0.0094 0.0378 0.1789
Echinococcus granulosus geminin 0.0166 0.1042 0.2319
Trypanosoma brucei sterol 24-c-methyltransferase, putative 0.0196 0.1323 0.0982
Leishmania major hypothetical protein, conserved 0.0283 0.2125 0.2079
Schistosoma mansoni hypothetical protein 0.0166 0.1042 0.4933
Trypanosoma cruzi sterol 24-c-methyltransferase, putative 0.0377 0.2984 0.2708
Trypanosoma brucei Emopamil binding protein, putative 0.0283 0.2125 0.1815
Onchocerca volvulus 0.0283 0.2125 0.5
Leishmania major C-14 sterol reductase, putative 0.0094 0.0378 0.0322
Trypanosoma brucei C-8 sterol isomerase, putative 0.1138 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0058 0.5
Leishmania major sterol 24-c-methyltransferase, putative 0.0377 0.2984 0.2943
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0183 0.1198 0.1767
Leishmania major C-8 sterol isomerase-like protein 0.1138 1 1
Trypanosoma cruzi Emopamil binding protein, putative 0.0283 0.2125 0.1815
Loa Loa (eye worm) hypothetical protein 0.0184 0.1205 0.1205
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0058 0.0128
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0283 0.2125 0.1815
Trypanosoma cruzi C-8 sterol isomerase, putative 0.1138 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0058 0.0272
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0183 0.1198 0.2667

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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