Detailed information for compound 1347819

Basic information

Technical information
  • TDR Targets ID: 1347819
  • Name: 1-[2-(4-ethyl-2-oxochromen-7-yl)oxyacetyl]pip eridine-4-carboxylic acid
  • MW: 359.373 | Formula: C19H21NO6
  • H donors: 1 H acceptors: 4 LogP: 1.78 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)N1CCC(CC1)C(=O)O
  • InChi: 1S/C19H21NO6/c1-2-12-9-18(22)26-16-10-14(3-4-15(12)16)25-11-17(21)20-7-5-13(6-8-20)19(23)24/h3-4,9-10,13H,2,5-8,11H2,1H3,(H,23,24)
  • InChiKey: YAROIDGLTJEGGQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[2-(4-ethyl-2-oxo-chromen-7-yl)oxyacetyl]piperidine-4-carboxylic acid
  • 1-[2-[(4-ethyl-2-oxo-7-chromenyl)oxy]-1-oxoethyl]-4-piperidinecarboxylic acid
  • 1-[2-(4-ethyl-2-keto-chromen-7-yl)oxyacetyl]isonipecotic acid
  • 1-[2-(4-ethyl-2-oxo-chromen-7-yl)oxyethanoyl]piperidine-4-carboxylic acid
  • STOCK1N-51799

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens Ras converting CAAX endopeptidase 1 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
Schistosoma japonicum ko:K08658 prenyl protein peptidase, putative Get druggable targets OG5_129169 All targets in OG5_129169
Brugia malayi CAAX amino terminal protease family protein Get druggable targets OG5_129169 All targets in OG5_129169
Echinococcus granulosus CAAX prenyl protease 2 Get druggable targets OG5_129169 All targets in OG5_129169
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129169 All targets in OG5_129169
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) Get druggable targets OG5_129169 All targets in OG5_129169
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Leishmania mexicana CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) Get druggable targets OG5_129169 All targets in OG5_129169
Schistosoma mansoni family U48 unassigned peptidase (U48 family) Get druggable targets OG5_129169 All targets in OG5_129169
Candida albicans ras and a-factor terminal proteolysis Get druggable targets OG5_129169 All targets in OG5_129169
Echinococcus multilocularis CAAX prenyl protease 2 Get druggable targets OG5_129169 All targets in OG5_129169
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_129169 All targets in OG5_129169
Entamoeba histolytica CAAX prenyl protease family Get druggable targets OG5_129169 All targets in OG5_129169
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni family U48 unassigned peptidase (U48 family) Get druggable targets OG5_129169 All targets in OG5_129169
Leishmania donovani CAAX prenyl protease 2, putative Get druggable targets OG5_129169 All targets in OG5_129169
Giardia lamblia Hypothetical protein Get druggable targets OG5_129169 All targets in OG5_129169
Trypanosoma brucei CAAX amino terminal protease, putative Get druggable targets OG5_129169 All targets in OG5_129169
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like Get druggable targets OG5_129169 All targets in OG5_129169
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Trypanosoma brucei gambiense CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48), putative Get druggable targets OG5_129169 All targets in OG5_129169
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Candida albicans ras and a-factor terminal proteolysis Get druggable targets OG5_129169 All targets in OG5_129169
Trypanosoma cruzi CAAX prenyl protease 2, putative Get druggable targets OG5_129169 All targets in OG5_129169
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) Get druggable targets OG5_129169 All targets in OG5_129169
Leishmania infantum CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) Get druggable targets OG5_129169 All targets in OG5_129169
Leishmania braziliensis CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) Get druggable targets OG5_129169 All targets in OG5_129169
Trypanosoma congolense CAAX amino terminal protease, putative Get druggable targets OG5_129169 All targets in OG5_129169
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein Ras converting CAAX endopeptidase 1 225 aa 181 aa 21.6 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable integral membrane protein 0.0023 0.0232 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4735 0.5435
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.1169 0.1341
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0723 0.207
Echinococcus granulosus CAAX prenyl protease 2 0.0111 0.3491 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0723 0.207
Loa Loa (eye worm) hypothetical protein 0.0036 0.0723 0.083
Loa Loa (eye worm) hypothetical protein 0.0111 0.3491 0.4008
Mycobacterium ulcerans hypothetical protein 0.0023 0.0232 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1169 0.3347
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1169 0.3347
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0111 0.3491 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0714 0.0819
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0723 0.207
Plasmodium vivax SET domain protein, putative 0.0036 0.0723 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.1329 0.1525
Chlamydia trachomatis hypothetical protein 0.0023 0.0232 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1169 0.3347
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1169 0.3347
Trypanosoma brucei CAAX amino terminal protease, putative 0.0111 0.3491 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.1329 0.1525
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.1329 0.1525
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1169 0.3347
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0723 1
Brugia malayi MH2 domain containing protein 0.0144 0.4735 0.5435
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0111 0.3491 0.5
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0111 0.3491 0.5
Brugia malayi CAAX amino terminal protease family protein 0.0111 0.3491 0.4008
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.1169 0.1341
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4735 0.5435
Treponema pallidum hypothetical protein 0.0023 0.0232 0.5
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0723 0.207
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1169 0.3347
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0673 0.1929
Giardia lamblia Hypothetical protein 0.0111 0.3491 0.5
Mycobacterium ulcerans hypothetical protein 0.0023 0.0232 0.5
Brugia malayi Pre-SET motif family protein 0.0251 0.8711 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.0232 0.5
Schistosoma mansoni hypothetical protein 0.0036 0.0714 0.2044
Brugia malayi Pre-SET motif family protein 0.0036 0.0723 0.083
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0723 0.207
Mycobacterium ulcerans integral membrane protein 0.0023 0.0232 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0723 0.207
Plasmodium falciparum protease, putative 0.0023 0.0232 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8711 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0714 0.0819
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0111 0.3491 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0723 0.207
Entamoeba histolytica CAAX prenyl protease family 0.0111 0.3491 1
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0111 0.3491 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.1329 0.1525
Trichomonas vaginalis set domain proteins, putative 0.0286 1 1
Mycobacterium tuberculosis Probable conserved integral membrane protein 0.0023 0.0232 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1169 0.3347
Echinococcus multilocularis CAAX prenyl protease 2 0.0111 0.3491 1
Mycobacterium tuberculosis Probable conserved integral membrane protein 0.0023 0.0232 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) = 14.28 uM PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618] ChEMBL. No reference
AC50 (binding) = 31.95 uM PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618] ChEMBL. No reference
Potency (functional) 0.0586 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) 1.5849 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) 5.6234 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) 10.4179 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) = 44.6684 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 (functional) 63.0957 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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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