Detailed information for compound 1436593

Basic information

Technical information
  • TDR Targets ID: 1436593
  • Name: 2,6-bis(furan-2-yl)-3-methylpiperidin-4-one h ydrochloride
  • MW: 281.735 | Formula: C14H16ClNO3
  • H donors: 1 H acceptors: 1 LogP: 1.88 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CC(NC(C1C)c1ccco1)c1ccco1.Cl
  • InChi: 1S/C14H15NO3.ClH/c1-9-11(16)8-10(12-4-2-6-17-12)15-14(9)13-5-3-7-18-13;/h2-7,9-10,14-15H,8H2,1H3;1H
  • InChiKey: MGBUUXVQJLMWSU-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 2,6-bis(2-furyl)-3-methyl-piperidin-4-one hydrochloride
  • 2,6-bis(2-furyl)-3-methyl-4-piperidinone hydrochloride
  • 2,6-bis(2-furyl)-3-methyl-4-piperidone hydrochloride
  • 2,6-bis(furan-2-yl)-3-methyl-piperidin-4-one hydrochloride
  • 2,6-Di-furan-2-yl-3-methyl-piperidin-4-one
  • BIM-0020521.P001
  • SMR000117767
  • MLS000527293

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470

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 granulosus beta LACTamase domain containing family member 0.0043 0.0148 0.0148
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.1663 0.1538
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.059 0.3682 0.3682
Schistosoma mansoni zinc finger protein 0.0024 0.002 0.002
Trypanosoma cruzi solanesyl-diphosphate synthase 0.0433 0.267 0.2596
Schistosoma mansoni bromodomain containing protein 0.0076 0.0361 0.0361
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0036 0.01 0.01
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0148 0.0148
Schistosoma mansoni trans-prenyltransferase 0.0433 0.267 0.267
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0036 0.01 0.01
Leishmania major hypothetical protein, conserved 0.0043 0.0148 0.0049
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0148 0.0087
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0433 0.267 0.5
Brugia malayi beta-lactamase 0.0043 0.0148 0.0087
Brugia malayi Bromodomain containing protein 0.0091 0.0453 0.0394
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Schistosoma mansoni glutathione synthetase 0.0433 0.267 0.267
Brugia malayi Pre-SET motif family protein 0.0251 0.1492 0.144
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 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
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.1567 1 1
Echinococcus granulosus decaprenyl diphosphate synthase subunit 1 0.0433 0.267 0.267
Leishmania major hypothetical protein, conserved 0.0188 0.108 0.0991
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0036 0.01 0.0087
Loa Loa (eye worm) hypothetical protein 0.0052 0.02 0.0195
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.0233 0.0233
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.0433 0.267 0.2596
Toxoplasma gondii target of rapamycin (TOR), putative 0.0036 0.01 0.0087
Brugia malayi Bromodomain containing protein 0.0046 0.0166 0.0105
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.0433 0.267 1
Brugia malayi beta-lactamase family protein 0.0043 0.0148 0.0087
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
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0091 0.0091
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.01 0.0087
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0148 0.0049
Loa Loa (eye worm) beta-lactamase 0.0043 0.0148 0.0143
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.0433 0.267 1
Leishmania major farnesyl pyrophosphate synthase 0.1567 1 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0148 0.0049
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Echinococcus granulosus prenyl decaprenyl diphosphate synthase 0.0433 0.267 0.267
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0433 0.267 0.266
Giardia lamblia Farnesyl diphosphate synthase 0.1567 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Schistosoma mansoni hypothetical protein 0.0025 0.0028 0.0028
Plasmodium vivax octaprenyl pyrophosphate synthase, putative 0.0433 0.267 0.2596
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
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0148 0.0135
Brugia malayi Pre-SET motif family protein 0.0036 0.01 0.0039
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0148 0.0148
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0036 0.01 0.01
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.1567 1 1
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.1567 1 1
Trypanosoma cruzi polyprenyl synthase, putative 0.059 0.3682 0.3619
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0147 0.0147
Onchocerca volvulus 0.0043 0.0148 0.0297
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0148 0.0143
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0148 0.0135
Loa Loa (eye worm) hypothetical protein 0.0043 0.0148 0.0143
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.1492 0.1488
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0043 0.0043
Trypanosoma brucei solanesyl-diphosphate synthase, putative 0.0433 0.267 0.266
Loa Loa (eye worm) phosphatidylinositol 3 0.0036 0.01 0.0095
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Loa Loa (eye worm) hypothetical protein 0.0043 0.0148 0.0143
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
Treponema pallidum octaprenyl-diphosphate synthase 0.059 0.3682 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Echinococcus granulosus farnesyl pyrophosphate synthase 0.1567 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.0233 0.0233
Trypanosoma brucei farnesyl pyrophosphate synthase 0.1567 1 1
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0036 0.01 0.01
Leishmania major solanesyl-diphosphate synthase, putative 0.0433 0.267 0.2596
Loa Loa (eye worm) hypothetical protein 0.0043 0.0148 0.0143
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0433 0.267 1
Mycobacterium tuberculosis Probable polyprenyl-diphosphate synthase GrcC2 (polyprenyl pyrophosphate synthetase) 0.0433 0.267 0.256
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0517 0.3208 0.3208
Loa Loa (eye worm) polyprenyl synthetase 0.1567 1 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0036 0.01 0.0038
Loa Loa (eye worm) hypothetical protein 0.0057 0.0233 0.0228
Mycobacterium tuberculosis Probable multifunctional geranylgeranyl pyrophosphate synthetase IdsA1 (GGPP synthetase) (ggppsase) (geranylgeranyl diphosphate 0.0433 0.267 0.256
Leishmania major polyprenyl synthase, putative 0.059 0.3682 0.3619
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0148 0.0148
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0028 0.0023
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0036 0.01 0.01
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 bromodomain adjacent to zinc finger domain 0.0072 0.0333 0.0333
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0043 0.0043
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.1567 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0181 0.1035 0.0945
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.1567 1 1
Brugia malayi geranylgeranyl pyrophosphate synthetase 0.059 0.3682 0.3643
Echinococcus multilocularis prenyl (decaprenyl) diphosphate synthase 0.0433 0.267 0.267
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Loa Loa (eye worm) hypothetical protein 0.0043 0.0148 0.0143
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.01 0.01
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Echinococcus multilocularis decaprenyl diphosphate synthase subunit 1 0.0433 0.267 0.267
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.0433 0.267 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.0333 0.0333
Trichomonas vaginalis esterase, putative 0.0043 0.0148 0.0135
Loa Loa (eye worm) polyprenyl synthetase 0.0433 0.267 0.2666
Brugia malayi Polyprenyl synthetase family protein 0.0433 0.267 0.2625
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0148 0.0135
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.1567 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0148 0.0143
Trichomonas vaginalis set domain proteins, putative 0.0286 0.1717 0.1706
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0148 0.0049
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.059 0.3682 0.3679
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0036 0.01 0.0087
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Onchocerca volvulus 0.0043 0.0148 0.0297
Loa Loa (eye worm) hypothetical protein 0.0085 0.0419 0.0415
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0148 0.0135
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Brugia malayi beta-lactamase family protein 0.0043 0.0148 0.0087
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.1567 1 1
Schistosoma mansoni farnesyl pyrophosphate synthase 0.1567 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0036 0.01 0.0095
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.0433 0.267 0.2596
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Echinococcus granulosus zinc finger protein 0.0024 0.002 0.002
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.1567 1 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0036 0.01 0.0087
Mycobacterium ulcerans polyprenyl diphosphate synthetase, GrcC1 0.0433 0.267 0.256
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.1567 1 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0147 0.0147
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0036 0.01 0.0087
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
Mycobacterium ulcerans polyprenyl synthetase IdsB 0.0433 0.267 0.256
Loa Loa (eye worm) hypothetical protein 0.0023 0.0013 0.0008
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0043 0.0043
Loa Loa (eye worm) hypothetical protein 0.0049 0.0185 0.018
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0148 0.0135
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0036 0.01 0.01
Trypanosoma cruzi polyprenyl synthase, putative 0.059 0.3682 0.3619
Toxoplasma gondii ABC1 family protein 0.0043 0.0148 0.0135
Onchocerca volvulus 0.0043 0.0148 0.0297
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.1567 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087
Loa Loa (eye worm) hypothetical protein 0.0046 0.0166 0.0162
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.01 0.01
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0057 0.0233 0.0233
Loa Loa (eye worm) hypothetical protein 0.0043 0.0148 0.0143
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.1567 1 1
Echinococcus granulosus DNA dependent protein kinase catalytic subunit 0.0517 0.3208 0.3208
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0036 0.01 0.0087
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.1567 1 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0036 0.01 0.0038
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.059 0.3682 0.3682
Onchocerca volvulus 0.0286 0.1717 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0148 0.0135
Echinococcus multilocularis zinc finger protein 0.0024 0.002 0.002
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.059 0.3682 0.3682
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.01 0.0087

Activities

Activity type Activity value Assay description Source 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) 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 23.1093 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 25.1189 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
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.