Detailed information for compound 892445

Basic information

Technical information
  • TDR Targets ID: 892445
  • Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen -2-yl)-2-(3,4-diethoxyphenyl)acetamide
  • MW: 384.492 | Formula: C21H24N2O3S
  • H donors: 1 H acceptors: 2 LogP: 4.88 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1OCC)CC(=O)Nc1sc2c(c1C#N)CCCC2
  • InChi: 1S/C21H24N2O3S/c1-3-25-17-10-9-14(11-18(17)26-4-2)12-20(24)23-21-16(13-22)15-7-5-6-8-19(15)27-21/h9-11H,3-8,12H2,1-2H3,(H,23,24)
  • InChiKey: GKGGAOKMVQETBZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-(3,4-diethoxyphenyl)acetamide
  • N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-diethoxyphenyl)ethanamide
  • 5772-20-3
  • N-(3-Cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-2-(3,4-diethoxy-phenyl)-acetamide
  • A2822/0119169
  • Oprea1_336479
  • ZINC00720600
  • EU-0019810

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
Trypanosoma brucei pteridine reductase 1 0.0218 0.0279 0.0442
Echinococcus granulosus epidermal growth factor receptor 0.0079 0.007 0.0048
Chlamydia trachomatis dihydrofolate reductase 0.6709 1 0.5
Brugia malayi Amyloid A4 extracellular domain containing protein 0.0319 0.043 0.0408
Brugia malayi thymidylate synthase 0.1106 0.1609 0.159
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0104 0.0107 0.0085
Schistosoma mansoni dihydrofolate reductase 0.6709 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0109 0.0115 0.0095
Brugia malayi hypothetical protein 0.0526 0.074 0.0719
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.1106 0.1609 0.159
Schistosoma mansoni tyrosine kinase 0.0079 0.007 0.0048
Echinococcus granulosus thymidylate synthase 0.1106 0.1609 0.159
Loa Loa (eye worm) hypothetical protein 0.0099 0.0101 0.0078
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0104 0.0107 0.0085
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.4242 0.6305 1
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0104 0.0107 0.0087
Loa Loa (eye worm) thymidylate synthase 0.1106 0.1609 0.159
Echinococcus multilocularis epidermal growth factor receptor 0.0147 0.0172 0.0153
Leishmania major pteridine reductase 1 0.0221 0.0283 0.0449
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0526 0.074 0.1174
Echinococcus multilocularis dihydrofolate reductase 0.6709 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.4242 0.6305 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0109 0.0115 0.0092
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0104 0.0107 0.0087
Echinococcus multilocularis epidermal growth factor receptor 0.0079 0.007 0.005
Echinococcus granulosus General substrate transporter 0.0089 0.0085 0.0063
Brugia malayi Steroid receptor seven-up type 2 0.0109 0.0115 0.0092
Loa Loa (eye worm) sugar transporter 0.0104 0.0107 0.0085
Echinococcus multilocularis thymidylate synthase 0.1106 0.1609 0.1592
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.6709 1 1
Loa Loa (eye worm) dihydrofolate reductase 0.6709 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.6709 1 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0104 0.0107 0.0085
Schistosoma mansoni glucose transport protein 0.0104 0.0107 0.0085
Brugia malayi Furin-like cysteine rich region family protein 0.0147 0.0172 0.015
Schistosoma mansoni tyrosine kinase 0.0079 0.007 0.0048
Schistosoma mansoni tyrosine kinase 0.0147 0.0172 0.015
Leishmania major dihydrofolate reductase-thymidylate synthase 0.4242 0.6305 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0104 0.0107 0.0087
Schistosoma mansoni glucose transport protein 0.0104 0.0107 0.0085
Echinococcus granulosus dihydrofolate reductase 0.6709 1 1
Loa Loa (eye worm) hypothetical protein 0.0251 0.0328 0.0307
Schistosoma mansoni tyrosine kinase 0.0078 0.0069 0.0047
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.4242 0.6305 1
Trichomonas vaginalis conserved hypothetical protein 0.0526 0.074 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0104 0.0107 0.0085
Trichomonas vaginalis conserved hypothetical protein 0.0104 0.0107 0.1445
Schistosoma mansoni glucose transport protein 0.0104 0.0107 0.0085
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0079 0.007 0.0048
Loa Loa (eye worm) TK/EGFR protein kinase 0.0147 0.0172 0.015
Loa Loa (eye worm) hypothetical protein 0.0135 0.0154 0.0132
Echinococcus multilocularis insulin receptor 0.0047 0.0022 0.0002
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.4242 0.6305 1
Schistosoma mansoni tyrosine kinase 0.0078 0.0069 0.0047
Brugia malayi Sugar transporter family protein 0.0104 0.0107 0.0085
Schistosoma mansoni tyrosine kinase 0.0078 0.0069 0.0047
Loa Loa (eye worm) nuclear hormone receptor 0.0098 0.0099 0.0077
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.4242 0.6305 1
Schistosoma mansoni hypothetical protein 0.0104 0.0107 0.0085
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0047 0.0022 0.0002
Loa Loa (eye worm) hypothetical protein 0.0067 0.0053 0.0031
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0104 0.0107 0.0087
Onchocerca volvulus 0.1106 0.1609 0.5
Echinococcus multilocularis General substrate transporter 0.0089 0.0085 0.0065
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1106 0.1609 0.0938
Brugia malayi Dihydrofolate reductase 0.6709 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.6709 1 1
Schistosoma mansoni alzheimer's disease beta-amyloid related 0.0116 0.0126 0.0104
Echinococcus granulosus epidermal growth factor receptor 0.0147 0.0172 0.015
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.08 0.115 0.1133

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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