Detailed information for compound 1890492

Basic information

Technical information
  • TDR Targets ID: 1890492
  • Name: [4-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazi n-2-yl]hydrazinylidene]methyl]-2-ethoxyphenyl ] furan-2-carboxylate
  • MW: 519.595 | Formula: C27H33N7O4
  • H donors: 1 H acceptors: 4 LogP: 5.67 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOc1cc(/C=N/Nc2nc(nc(n2)N2CCCCC2)N2CCCCC2)ccc1OC(=O)c1ccco1
  • InChi: 1S/C27H33N7O4/c1-2-36-23-18-20(11-12-21(23)38-24(35)22-10-9-17-37-22)19-28-32-25-29-26(33-13-5-3-6-14-33)31-27(30-25)34-15-7-4-8-16-34/h9-12,17-19H,2-8,13-16H2,1H3,(H,29,30,31,32)/b28-19+
  • InChiKey: KZEFMEMMVOXWHL-TURZUDJPSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate
  • [4-[[[4,6-bis(1-piperidyl)-1,3,5-triazin-2-yl]hydrazono]methyl]-2-ethoxy-phenyl] furan-2-carboxylate
  • [4-[(E)-[[4,6-bis(1-piperidyl)-1,3,5-triazin-2-yl]hydrazono]methyl]-2-ethoxy-phenyl] furan-2-carboxylate
  • 2-furancarboxylic acid [4-[[[4,6-bis(1-piperidyl)-1,3,5-triazin-2-yl]hydrazono]methyl]-2-ethoxyphenyl] ester
  • 2-furancarboxylic acid [4-[(E)-[[4,6-bis(1-piperidyl)-1,3,5-triazin-2-yl]hydrazono]methyl]-2-ethoxyphenyl] ester
  • furan-2-carboxylic acid [4-[(E)-[(4,6-dipiperidino-s-triazin-2-yl)hydrazono]methyl]-2-ethoxy-phenyl] ester
  • furan-2-carboxylic acid [4-[[(4,6-dipiperidino-s-triazin-2-yl)hydrazono]methyl]-2-ethoxy-phenyl] ester
  • [4-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-ethoxy-phenyl] furan-2-carboxylate
  • [4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-ethoxy-phenyl] furan-2-carboxylate
  • 4-{(E)-[(4,6-dipiperidin-1-yl-1,3,5-triazin-2-yl)hydrazono]methyl}-2-ethoxyphenyl 2-furoate
  • MLS000720196
  • SMR000304725

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei acetyl-CoA carboxylase 0.1396 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.0708 0.0662
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0532 0.326 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0532 0.326 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.0647 0.0062
Trypanosoma brucei unspecified product 0.035 0.1839 0.1798
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0532 0.326 0.5531
Echinococcus multilocularis geminin 0.0205 0.0708 0.0128
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0532 0.326 1
Leishmania major carboxylase, putative 0.0532 0.326 0.3226
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0532 0.326 1
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0189 0.0588 0.0927
Schistosoma mansoni alpha-glucosidase 0.0169 0.0433 0.0385
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0189 0.0588 0.0541
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0532 0.326 0.3226
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.0647 0.0062
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0532 0.326 0.2839
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0189 0.0588 0.1676
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 0.0647 0.0062
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0532 0.326 0.3226
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0532 0.326 0.2839
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0238 0.0969 0.5
Echinococcus granulosus geminin 0.0205 0.0708 0.0128
Leishmania major acetyl-CoA carboxylase, putative 0.1396 1 1
Onchocerca volvulus 0.0114 0 0.5
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0189 0.0588 0.0541
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0189 0.0588 0.0927
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0532 0.326 1
Schistosoma mansoni hypothetical protein 0.0205 0.0708 0.0662
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0189 0.0588 0.1676
Schistosoma mansoni acetyl-CoA carboxylase 0.1396 1 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.101 0.6991 1
Toxoplasma gondii pyruvate carboxylase 0.0532 0.326 0.3226
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0189 0.0588 0.1676
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0189 0.0588 0.0927
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0532 0.326 1
Mycobacterium ulcerans pyruvate carboxylase 0.0532 0.326 1
Brugia malayi Carboxyl transferase domain containing protein 0.1347 0.9619 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0532 0.326 0.3226
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0189 0.0588 0.1676
Trypanosoma cruzi acetyl-CoA carboxylase 0.0864 0.5853 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0532 0.326 1
Schistosoma mansoni pyruvate carboxylase 0.0532 0.326 0.3226
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.1396 1 1
Schistosoma mansoni alpha-glucosidase 0.0169 0.0433 0.0385
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.101 0.6991 1
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0189 0.0588 0.1676
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.1396 1 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0189 0.0588 0.1676
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.1396 1 1
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0189 0.0588 0.0541
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0238 0.0969 0.5
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0189 0.0588 0.0541
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0189 0.0588 0.0541
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.1347 0.9619 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0532 0.326 0.5531
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0532 0.326 0.3226
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0189 0.0588 0.1676
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0532 0.326 0.3226
Chlamydia trachomatis biotin carboxylase 0.0483 0.2878 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0046 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.3162 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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