Detailed information for compound 1347351

Basic information

Technical information
  • TDR Targets ID: 1347351
  • Name: 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-oxo-3- piperidin-1-ylpropyl]chromen-2-one
  • MW: 451.512 | Formula: C26H29NO6
  • H donors: 0 H acceptors: 2 LogP: 3.81 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(c1c(OC)cc(c2c1oc(=O)cc2)OC)CC(=O)N1CCCCC1
  • InChi: 1S/C26H29NO6/c1-30-18-9-7-17(8-10-18)20(15-23(28)27-13-5-4-6-14-27)25-22(32-3)16-21(31-2)19-11-12-24(29)33-26(19)25/h7-12,16,20H,4-6,13-15H2,1-3H3
  • InChiKey: BYBQRMCYKJKDEW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-oxo-3-(1-piperidyl)propyl]chromen-2-one
  • 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-oxo-3-(1-piperidyl)propyl]-2-chromenone
  • 8-[3-keto-1-(4-methoxyphenyl)-3-piperidino-propyl]-5,7-dimethoxy-coumarin
  • 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-oxo-3-piperidin-1-yl-propyl]chromen-2-one
  • SMR000465520
  • MLS000879460

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucosidase, beta, acid Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Onchocerca volvulus Glucosylceramidase homolog Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Brugia malayi O-Glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0086 0.0617
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.2828 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0051 0.0359 0.2964
Mycobacterium ulcerans protoporphyrinogen oxidase 0.012 0.1006 0.0983
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0159 0.1364
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0464 0.044
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0051 0.0066
Brugia malayi bHLH-PAS transcription factor 0.0037 0.0222 0.0703
Brugia malayi MH2 domain containing protein 0.0144 0.1238 0.4326
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0086 0.0617
Loa Loa (eye worm) hypothetical protein 0.012 0.1006 0.35
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0464 0.044
Echinococcus granulosus GPCR family 2 0.0019 0.0051 0.0066
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.0464 0.411
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 0.153 0.1969
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0159 1
Schistosoma mansoni hypothetical protein 0.0041 0.0261 0.0335
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.2828 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0086 0.0617
Brugia malayi hypothetical protein 0.003 0.0159 0.0477
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.012 0.1006 1
Schistosoma mansoni hypothetical protein 0.0019 0.0051 0.0066
Mycobacterium ulcerans oxidoreductase 0.012 0.1006 0.0983
Schistosoma mansoni hypothetical protein 0.0019 0.0051 0.0066
Mycobacterium ulcerans putative regulatory protein 0.0037 0.0222 0.0198
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.0464 0.0597
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0051 0.0359 0.2964
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0312 0.2828 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0441 0.1484
Schistosoma mansoni Lysine-specific histone demethylase 1 0.012 0.1006 0.1294
Loa Loa (eye worm) hypothetical protein 0.0168 0.1466 0.514
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0159 0.1364
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.1811 0.6291
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0051 0.0359 0.0995
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.2828 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0086 0.4523
Schistosoma mansoni single-minded 0.005 0.0346 0.0445
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0051 0.0092
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0312 0.2828 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0159 0.0477
Chlamydia trachomatis protoporphyrinogen oxidase 0.012 0.1006 0.5
Echinococcus multilocularis transfer RNA-Lys 0.0037 0.0222 0.0286
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 0.153 0.1969
Loa Loa (eye worm) hypothetical protein 0.0019 0.0051 0.0092
Loa Loa (eye worm) hypothetical protein 0.012 0.1006 0.35
Trypanosoma cruzi UDP-galactopyranose mutase 0.012 0.1006 1
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.012 0.1006 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0086 0.0061
Schistosoma mansoni hypothetical protein 0.0019 0.0051 0.0066
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0261 0.084
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0051 0.0092
Plasmodium falciparum protoporphyrinogen oxidase 0.012 0.1006 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0441 0.1484
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1238 0.4326
Loa Loa (eye worm) hypothetical protein 0.0041 0.0261 0.084
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0063 0.0464 0.0431
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0051 0.0359 0.2964
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.012 0.1006 0.1294
Echinococcus multilocularis lysine specific histone demethylase 1A 0.012 0.1006 0.1294
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0051 0.0092
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.0464 0.4473
Brugia malayi hypothetical protein 0.0168 0.1466 0.514
Echinococcus granulosus single minded 2 0.0037 0.0222 0.0286
Echinococcus multilocularis GPCR, family 2 0.0019 0.0051 0.0066
Echinococcus granulosus lysine specific histone demethylase 1A 0.012 0.1006 0.1294
Loa Loa (eye worm) hypothetical protein 0.012 0.1006 0.35
Brugia malayi SWIRM domain containing protein 0.012 0.1006 0.35
Schistosoma mansoni aryl hydrocarbon receptor 0.005 0.0346 0.0445
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.1915 0.6672
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.052 0.4803 0.6179
Brugia malayi PAS domain containing protein 0.005 0.0346 0.1144
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0051 0.0066
Loa Loa (eye worm) hypothetical protein 0.012 0.1006 0.35
Schistosoma mansoni ap endonuclease 0.0023 0.0086 0.0111
Brugia malayi hypothetical protein 0.012 0.1006 0.35
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.012 0.1006 0.5
Brugia malayi amine oxidase, flavin-containing family protein 0.012 0.1006 0.35
Mycobacterium ulcerans monoamine oxidase 0.012 0.1006 0.0983
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0086 0.0216
Brugia malayi hypothetical protein 0.002 0.0057 0.0112
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.052 0.4803 0.6179
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0051 0.0066
Mycobacterium ulcerans dehydrogenase 0.012 0.1006 0.0983
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.1068 1 1
Plasmodium vivax hypothetical protein, conserved 0.012 0.1006 1
Echinococcus multilocularis 0.012 0.1006 0.1294
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0051 0.0066
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.1811 0.6291
Schistosoma mansoni amine oxidase 0.012 0.1006 0.1294
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.1811 0.6291
Trypanosoma cruzi UDP-galactopyranose mutase 0.012 0.1006 1
Plasmodium vivax protoporphyrinogen oxidase, putative 0.012 0.1006 1
Onchocerca volvulus Glucosylceramidase homolog 0.0205 0.1811 1
Toxoplasma gondii histone lysine-specific demethylase 0.012 0.1006 1
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.1811 0.6291
Mycobacterium tuberculosis Conserved hypothetical protein 0.012 0.1006 0.1048
Echinococcus multilocularis protoporphyrinogen oxidase 0.012 0.1006 0.1294
Trichomonas vaginalis bromodomain-containing protein, putative 0.0051 0.0359 0.0995
Schistosoma mansoni amine oxidase 0.012 0.1006 0.1294
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0159 0.0796
Leishmania major hypothetical protein, conserved 0.003 0.0159 0.1364
Loa Loa (eye worm) acetyltransferase 0.0175 0.153 0.537
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.0464 0.0597
Entamoeba histolytica acetyltransferase, GNAT family 0.0047 0.0318 1
Schistosoma mansoni ap endonuclease 0.0023 0.0086 0.0111
Brugia malayi hypoxia-induced factor 1 0.0155 0.1342 0.4699
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.012 0.1006 1
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.012 0.1006 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0086 0.0111
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0086 0.0216
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0086 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0159 0.0796
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.2828 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0047 0.0318 0.2522
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.2828 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0948 0.8864 1
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.052 0.4803 0.6179
Leishmania major UDP-galactopyranose mutase 0.012 0.1006 1
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.7773 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0159 0.0796
Onchocerca volvulus 0.012 0.1006 0.4933
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0464 0.0597
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.1484 0.1909
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.1811 0.6291
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0441 0.1484
Loa Loa (eye worm) hypoxia-induced factor 1 0.0155 0.1342 0.4699
Echinococcus granulosus microtubule associated protein 2 0.0833 0.7773 1
Loa Loa (eye worm) hypothetical protein 0.012 0.1006 0.35
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1238 0.4326
Echinococcus granulosus lysine specific histone demethylase 1A 0.012 0.1006 0.1294
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.7773 1
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0464 0.0597
Mycobacterium tuberculosis Possible oxidoreductase 0.012 0.1006 0.1048
Giardia lamblia Histone acetyltransferase GCN5 0.0047 0.0318 1
Schistosoma mansoni hypothetical protein 0.0019 0.0051 0.0066
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.2828 1
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.153 0.537
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.1915 0.6672
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.1811 0.6291
Loa Loa (eye worm) hypothetical protein 0.006 0.0441 0.1484
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0086 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0464 0.044
Plasmodium vivax hypothetical protein, conserved 0.012 0.1006 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0086 0.0111
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0159 0.0796
Loa Loa (eye worm) hypothetical protein 0.012 0.1006 0.35
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.1811 0.6291
Echinococcus granulosus histone acetyltransferase KAT2B 0.0051 0.0359 0.0461

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.2589 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 11.6891 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) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] 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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