Detailed information for compound 226467

Basic information

Technical information
  • TDR Targets ID: 226467
  • Name: methyl (1S,6R)-4-(2-ethylanilino)-6-methyl-2- oxocyclohex-3-ene-1-carboxylate
  • MW: 287.354 | Formula: C17H21NO3
  • H donors: 1 H acceptors: 2 LogP: 3.51 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)[C@H]1[C@H](C)CC(=CC1=O)Nc1ccccc1CC
  • InChi: 1S/C17H21NO3/c1-4-12-7-5-6-8-14(12)18-13-9-11(2)16(15(19)10-13)17(20)21-3/h5-8,10-11,16,18H,4,9H2,1-3H3/t11-,16+/m1/s1
  • InChiKey: GNLCHENJJMXTGT-BZNIZROVSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl (1S,6R)-4-(2-ethylanilino)-6-methyl-2-oxo-cyclohex-3-ene-1-carboxylate
  • (1S,6R)-4-(2-ethylanilino)-6-methyl-2-oxo-1-cyclohex-3-enecarboxylic acid methyl ester
  • methyl (1S,6R)-4-[(2-ethylphenyl)amino]-6-methyl-2-oxo-cyclohex-3-ene-1-carboxylate
  • (1S,6R)-4-(2-ethylanilino)-2-keto-6-methyl-cyclohex-3-ene-1-carboxylic acid methyl ester
  • methyl (1S,6R)-4-[(2-ethylphenyl)amino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
  • (1S,6R)-4-[(2-ethylphenyl)amino]-6-methyl-2-oxo-1-cyclohex-3-enecarboxylic acid methyl ester
  • (1S,6R)-4-[(2-ethylphenyl)amino]-2-keto-6-methyl-cyclohex-3-ene-1-carboxylic 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 hypothetical protein 0.0237 0.52 0.566
Schistosoma mansoni lipoxygenase 0.0022 0.007 0.0076
Plasmodium vivax multidomain scavenger receptor, putative 0.0022 0.007 1
Schistosoma mansoni loxhd1 0.0022 0.007 0.0076
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0024 0.0134 0.0145
Echinococcus multilocularis Polycystic kidney disease protein 0.0022 0.007 0.0076
Echinococcus granulosus hyperpolarization activated cyclic 0.0405 0.9187 1
Loa Loa (eye worm) doublecortin family protein 0.0022 0.007 0.007
Loa Loa (eye worm) hypothetical protein 0.0439 1 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0024 0.0134 0.0134
Echinococcus multilocularis lipoxygenase domain containing protein 0.0022 0.007 0.0076
Brugia malayi Doublecortin family protein 0.0022 0.007 0.007
Brugia malayi Cyclic-nucleotide gated cation channel 0.0024 0.0134 0.0134
Echinococcus multilocularis Protein lozenge 0.0055 0.0867 0.0943
Toxoplasma gondii exonuclease III APE 0.0019 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0024 0.0134 0.0377
Loa Loa (eye worm) runx1 0.0055 0.0867 0.0867
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0024 0.0134 0.0134
Schistosoma mansoni rab6-interacting 0.0022 0.007 0.0076
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0024 0.0134 0.0145
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0405 0.9187 1
Echinococcus granulosus lipoxygenase domain containing protein 0.0022 0.007 0.0076
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0024 0.0134 0.0145
Schistosoma mansoni lipoxygenase 0.006 0.0994 0.1082
Schistosoma mansoni voltage-gated potassium channel 0.0024 0.0134 0.0145
Schistosoma mansoni voltage-gated potassium channel 0.0024 0.0134 0.0145
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0022 0.007 0.007
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0024 0.0134 0.0134
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0 0.5
Schistosoma mansoni hypothetical protein 0.0237 0.52 0.566
Schistosoma mansoni voltage-gated potassium channel 0.0024 0.0134 0.0145
Brugia malayi hypothetical protein 0.0022 0.007 0.007
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0 0.5
Echinococcus granulosus RUN 0.0022 0.007 0.0076
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0024 0.0134 0.0145
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0024 0.0134 0.0145
Echinococcus granulosus Ion_trans_N domain containing protein 0.0237 0.52 0.566
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0168 0.3543 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0405 0.9187 1
Schistosoma mansoni voltage-gated potassium channel 0.0024 0.0134 0.0145
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.016 0.3351 0.3648
Echinococcus granulosus voltage gated potassium channel 0.0024 0.0134 0.0145
Loa Loa (eye worm) hypothetical protein 0.0439 1 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.007 0.007
Echinococcus granulosus hyperpolarization activated cyclic 0.0405 0.9187 1
Echinococcus multilocularis hyperpolarization activated cyclic 0.0405 0.9187 1
Schistosoma mansoni rab6-interacting 0.0022 0.007 0.0076
Schistosoma mansoni hypothetical protein 0.0022 0.007 0.0076
Schistosoma mansoni polycystin 1-related 0.0022 0.007 0.0076
Echinococcus granulosus lipoxygenase domain containing protein 0.0022 0.007 0.0076
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0024 0.0134 0.0145
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0024 0.0134 0.0145
Loa Loa (eye worm) hypothetical protein 0.0024 0.0134 0.0134
Onchocerca volvulus 0.0439 1 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0024 0.0134 0.0145
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0 0.5
Echinococcus multilocularis voltage gated potassium channel 0.0024 0.0134 0.0145
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0024 0.0134 0.0145
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0405 0.9187 1
Plasmodium falciparum LCCL domain-containing protein 0.0022 0.007 1
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0024 0.0134 0.0145
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0024 0.0134 0.0145
Echinococcus multilocularis hyperpolarization activated cyclic 0.0405 0.9187 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.006 0.0994 0.1082
Schistosoma mansoni lozenge 0.0055 0.0867 0.0943
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0134 0.0134
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0 0.5
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0024 0.0134 0.0145
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0 0.5
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0024 0.0134 0.0134
Schistosoma mansoni voltage-gated potassium channel 0.0024 0.0134 0.0145
Echinococcus granulosus Polycystic kidney disease protein 0.0022 0.007 0.0076
Echinococcus multilocularis lipoxygenase domain containing protein 0.0022 0.007 0.0076
Echinococcus granulosus arachidonate 5 lipoxygenase 0.006 0.0994 0.1082
Echinococcus multilocularis RUN 0.0022 0.007 0.0076
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0405 0.9187 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0024 0.0134 0.0134
Brugia malayi hypothetical protein 0.0022 0.007 0.007

Activities

Activity type Activity value Assay description Source Reference
Anticonvulsant activity (functional) = 1 Anticonvulsant activity was determined in mice; 1 indicates 100 mg/kg or less ChEMBL. 7562939

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.

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