Detailed information for compound 1407614

Basic information

Technical information
  • TDR Targets ID: 1407614
  • Name: 2,6-bis(furan-2-yl)-3,5-dimethylpiperidin-4-o ne; hydron; chloride
  • MW: 295.761 | Formula: C15H18ClNO3
  • H donors: 1 H acceptors: 1 LogP: 2.45 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C(C)C(NC(C1C)c1ccco1)c1ccco1.Cl
  • InChi: 1S/C15H17NO3.ClH/c1-9-13(11-5-3-7-18-11)16-14(10(2)15(9)17)12-6-4-8-19-12;/h3-10,13-14,16H,1-2H3;1H
  • InChiKey: CRPWMVLIRHIUFA-UHFFFAOYSA-N  

Network

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Synonyms

  • 2,6-bis(furan-2-yl)-3,5-dimethylpiperidin-4-one hydrochloride
  • 2,6-bis(2-furyl)-3,5-dimethyl-piperidin-4-one hydrochloride
  • 2,6-bis(2-furyl)-3,5-dimethyl-piperidin-4-one; hydron; chloride
  • 2,6-bis(2-furyl)-3,5-dimethyl-4-piperidinone hydrochloride
  • 2,6-bis(2-furyl)-3,5-dimethyl-4-piperidinone; hydron; chloride
  • 2,6-bis(2-furyl)-3,5-dimethyl-4-piperidone hydrochloride
  • 2,6-bis(2-furyl)-3,5-dimethyl-4-piperidone; hydron; chloride
  • 2,6-bis(furan-2-yl)-3,5-dimethyl-piperidin-4-one hydrochloride
  • 2,6-bis(furan-2-yl)-3,5-dimethyl-piperidin-4-one; hydron; chloride
  • 2,6-Di-furan-2-yl-3,5-dimethyl-piperidin-4-one
  • MLS000070285
  • SMR000011000

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Trypanosoma cruzi solanesyl-diphosphate synthase 0.0433 0.267 0.2596
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Trichomonas vaginalis set domain proteins, putative 0.0286 0.1717 0.1706
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Leishmania major hypothetical protein, conserved 0.0043 0.0148 0.0049
Loa Loa (eye worm) hypothetical protein 0.0057 0.0233 0.0228
Loa Loa (eye worm) hypothetical protein 0.0049 0.0185 0.018
Echinococcus granulosus zinc finger protein 0.0024 0.002 0.002
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0148 0.0087
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.01 0.01
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0043 0.0043
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0036 0.01 0.01
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0148 0.0135
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.01 0.01
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0147 0.0147
Brugia malayi beta-lactamase family protein 0.0043 0.0148 0.0087
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.0333 0.0333
Trypanosoma cruzi polyprenyl synthase, putative 0.059 0.3682 0.3619
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0036 0.01 0.0038
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.0433 0.267 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0013 0.0008
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0091 0.0091
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0148 0.0135
Brugia malayi Pre-SET motif family protein 0.0251 0.1492 0.144
Brugia malayi beta-lactamase family protein 0.0043 0.0148 0.0087
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0148 0.0143
Loa Loa (eye worm) phosphatidylinositol 3 0.0036 0.01 0.0095
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0148 0.0135
Leishmania major hypothetical protein, conserved 0.0188 0.108 0.0991
Trypanosoma cruzi hypothetical protein, conserved 0.0181 0.1035 0.0945
Trypanosoma cruzi polyprenyl synthase, putative 0.059 0.3682 0.3619
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0517 0.3208 0.3208
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0148 0.0049
Loa Loa (eye worm) phosphatidylinositol 3 0.0036 0.01 0.0095
Echinococcus granulosus prenyl decaprenyl diphosphate synthase 0.0433 0.267 0.267
Toxoplasma gondii ABC1 family protein 0.0043 0.0148 0.0135
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.0433 0.267 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Treponema pallidum octaprenyl-diphosphate synthase 0.059 0.3682 0.5
Trichomonas vaginalis esterase, putative 0.0043 0.0148 0.0135
Onchocerca volvulus 0.0043 0.0148 0.0297
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.0433 0.267 0.2596
Loa Loa (eye worm) hypothetical protein 0.0043 0.0148 0.0143
Mycobacterium tuberculosis Probable multifunctional geranylgeranyl pyrophosphate synthetase IdsA1 (GGPP synthetase) (ggppsase) (geranylgeranyl diphosphate 0.0433 0.267 0.256
Echinococcus multilocularis prenyl (decaprenyl) diphosphate synthase 0.0433 0.267 0.267
Brugia malayi Bromodomain containing protein 0.0091 0.0453 0.0394
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Echinococcus granulosus histone lysine methyltransferase setb 0.0057 0.0233 0.0233
Echinococcus granulosus decaprenyl diphosphate synthase subunit 1 0.0433 0.267 0.267
Toxoplasma gondii target of rapamycin (TOR), putative 0.0036 0.01 0.0087
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0036 0.01 0.01
Onchocerca volvulus 0.0043 0.0148 0.0297
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0043 0.0043
Loa Loa (eye worm) hypothetical protein 0.0085 0.0419 0.0415
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0148 0.0049
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0148 0.0049
Schistosoma mansoni trans-prenyltransferase 0.0433 0.267 0.267
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.059 0.3682 0.3682
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0433 0.267 0.266
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.0233 0.0233
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0028 0.0023
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0147 0.0147
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.0333 0.0333
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.059 0.3682 0.3682
Loa Loa (eye worm) hypothetical protein 0.0046 0.0166 0.0162
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0036 0.01 0.0087
Schistosoma mansoni bromodomain containing protein 0.0076 0.0361 0.0361
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Loa Loa (eye worm) polyprenyl synthetase 0.0433 0.267 0.2666
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0433 0.267 0.5
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0036 0.01 0.01
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Leishmania major polyprenyl synthase, putative 0.059 0.3682 0.3619
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0433 0.267 0.5
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0036 0.01 0.0087
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.01 0.01
Onchocerca volvulus 0.0286 0.1717 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Trypanosoma brucei solanesyl-diphosphate synthase, putative 0.0433 0.267 0.266
Schistosoma mansoni hypothetical protein 0.0025 0.0028 0.0028
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0036 0.01 0.0038
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0036 0.01 0.0087
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0148 0.0148
Loa Loa (eye worm) hypothetical protein 0.0043 0.0148 0.0143
Onchocerca volvulus 0.0043 0.0148 0.0297
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0036 0.01 0.01
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Mycobacterium tuberculosis Possible polyprenyl synthetase IdsB (polyprenyl transferase) (polyprenyl diphosphate synthase) 0.0433 0.267 0.256
Brugia malayi beta-lactamase 0.0043 0.0148 0.0087
Loa Loa (eye worm) hypothetical protein 0.0043 0.0148 0.0143
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.0433 0.267 0.2596
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0036 0.01 0.01
Schistosoma mansoni glutathione synthetase 0.0433 0.267 0.267
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.1663 0.1538
Loa Loa (eye worm) hypothetical protein 0.0043 0.0148 0.0143
Brugia malayi geranylgeranyl pyrophosphate synthetase 0.059 0.3682 0.3643
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0036 0.01 0.01
Loa Loa (eye worm) hypothetical protein 0.0043 0.0148 0.0143
Loa Loa (eye worm) hypothetical protein 0.0052 0.02 0.0195
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0148 0.0148
Brugia malayi Polyprenyl synthetase family protein 0.0433 0.267 0.2625
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.1492 0.1488
Leishmania major solanesyl-diphosphate synthase, putative 0.0433 0.267 0.2596
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Plasmodium vivax octaprenyl pyrophosphate synthase, putative 0.0433 0.267 0.2596
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.059 0.3682 0.3679
Mycobacterium tuberculosis Probable polyprenyl-diphosphate synthase GrcC2 (polyprenyl pyrophosphate synthetase) 0.0433 0.267 0.256
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0036 0.01 0.0087
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0433 0.267 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0043 0.0043
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Brugia malayi Bromodomain containing protein 0.0046 0.0166 0.0105
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0148 0.0148
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0148 0.0135
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0148 0.0148
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0036 0.01 0.0087
Loa Loa (eye worm) beta-lactamase 0.0043 0.0148 0.0143
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.01 0.0087
Echinococcus multilocularis decaprenyl diphosphate synthase subunit 1 0.0433 0.267 0.267
Schistosoma mansoni zinc finger protein 0.0024 0.002 0.002
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0148 0.0135
Brugia malayi Pre-SET motif family protein 0.0036 0.01 0.0039
Echinococcus granulosus DNA dependent protein kinase catalytic subunit 0.0517 0.3208 0.3208
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.0433 0.267 1
Mycobacterium ulcerans polyprenyl synthetase IdsB 0.0433 0.267 0.256
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0433 0.267 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0148 0.0135
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.059 0.3682 0.3682
Loa Loa (eye worm) hypothetical protein 0.0043 0.0148 0.0143
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0057 0.0233 0.0233
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.0233 0.0233
Mycobacterium ulcerans polyprenyl diphosphate synthetase, GrcC1 0.0433 0.267 0.256
Echinococcus multilocularis zinc finger protein 0.0024 0.002 0.002

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 195 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)] ChEMBL. No reference
Potency (functional) 1 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (binding) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] 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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