Detailed information for compound 1236787

Basic information

Technical information
  • TDR Targets ID: 1236787
  • Name: (1-methylpiperidin-3-yl) (E)-2-cyano-3-phenyl prop-2-enoate hydrochloride
  • MW: 306.787 | Formula: C16H19ClN2O2
  • H donors: 0 H acceptors: 2 LogP: 3.52 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C/C(=C\c1ccccc1)/C(=O)OC1CCCN(C1)C.Cl
  • InChi: 1S/C16H18N2O2.ClH/c1-18-9-5-8-15(12-18)20-16(19)14(11-17)10-13-6-3-2-4-7-13;/h2-4,6-7,10,15H,5,8-9,12H2,1H3;1H/b14-10+;
  • InChiKey: GEDJROWFYVWVEU-KMZJGFRYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (1-methyl-3-piperidyl) (E)-2-cyano-3-phenyl-prop-2-enoate hydrochloride
  • (E)-2-cyano-3-phenylprop-2-enoic acid (1-methyl-3-piperidinyl) ester hydrochloride
  • (E)-2-cyano-3-phenyl-acrylic acid (1-methyl-3-piperidyl) ester hydrochloride
  • (1-methylpiperidin-3-yl) (E)-2-cyano-3-phenyl-prop-2-enoate hydrochloride
  • T0510-2340

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0023 0.3014 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0023 0.3014 0.3014
Schistosoma mansoni cytochrome P450 reductase 0.0023 0.3014 0.2604
Brugia malayi FAD binding domain containing protein 0.0023 0.3014 0.3014
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 1 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0023 0.3014 1
Brugia malayi flavodoxin family protein 0.0023 0.3014 0.3014
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0014 0.1147 0.0627
Leishmania major cytochrome P450 reductase, putative 0.002 0.2459 0.8159
Giardia lamblia Hypothetical protein 0.002 0.2459 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.0011 0.0555 0.5
Trypanosoma cruzi p450 reductase, putative 0.0023 0.3014 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0023 0.3014 0.2109
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0023 0.3014 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0011 0.0555 0.5
Plasmodium falciparum nitric oxide synthase, putative 0.0023 0.3014 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0011 0.0592 0.0039
Entamoeba histolytica type A flavoprotein, putative 0.0009 0 0.5
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0023 0.3014 0.2109
Entamoeba histolytica type A flavoprotein, putative 0.0009 0 0.5
Plasmodium vivax flavodoxin domain containing protein 0.002 0.2459 0.8159
Entamoeba histolytica type A flavoprotein, putative 0.0009 0 0.5
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0023 0.3014 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.3014 0.3014
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 1 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0023 0.3014 0.2109
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0023 0.3014 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 1 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0023 0.3014 1
Leishmania major p450 reductase, putative 0.0023 0.3014 1
Giardia lamblia Nitric oxide synthase, inducible 0.002 0.2459 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0009 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0014 0.1147 0.1147
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0023 0.3014 1
Chlamydia trachomatis sulfite reductase 0.0014 0.1147 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 1 1
Brugia malayi FAD binding domain containing protein 0.0014 0.1147 0.1147
Trichomonas vaginalis sulfite reductase, putative 0.0023 0.3014 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0023 0.3014 1
Treponema pallidum flavodoxin 0.0009 0 0.5
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0023 0.3014 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0023 0.3014 0.2109
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.002 0.2459 0.8159
Entamoeba histolytica type A flavoprotein, putative 0.0009 0 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0023 0.3014 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 125.8925 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference

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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