Detailed information for compound 1353768

Basic information

Technical information
  • TDR Targets ID: 1353768
  • Name: 6-[(4-methoxyphenyl)carbamoyl]-7-oxabicyclo[2 .2.1]hept-2-ene-5-carboxylic acid
  • MW: 289.283 | Formula: C15H15NO5
  • H donors: 2 H acceptors: 3 LogP: 0.5 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)NC(=O)C1C2C=CC(C1C(=O)O)O2
  • InChi: 1S/C15H15NO5/c1-20-9-4-2-8(3-5-9)16-14(17)12-10-6-7-11(21-10)13(12)15(18)19/h2-7,10-13H,1H3,(H,16,17)(H,18,19)
  • InChiKey: ZSIKAGWRGIBEAD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-[[(4-methoxyphenyl)amino]-oxomethyl]-7-oxabicyclo[2.2.1]hept-2-ene-5-carboxylic acid
  • BAS 03435773
  • Oprea1_481343
  • Oprea1_038358
  • IVK/8066566
  • 3-(4-Methoxy-phenylcarbamoyl)-7-oxa-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Peptidase family M1 containing protein 0.0029 0.0494 0.0684
Onchocerca volvulus 0.0282 0.5656 1
Loa Loa (eye worm) peptidase family M1 containing protein 0.0228 0.4557 0.8982
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0608 0.0991
Echinococcus multilocularis dnaJ subfamily B 0.0494 1 1
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0029 0.0494 0.0494
Echinococcus granulosus cpg binding protein 0.0037 0.0648 0.0578
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0083 0.1593 0.153
Echinococcus multilocularis geminin 0.0205 0.4083 0.4039
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0083 0.1593 1
Entamoeba histolytica aminopeptidase, putative 0.0083 0.1593 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0083 0.1593 0.153
Loa Loa (eye worm) hypothetical protein 0.0054 0.0997 0.178
Echinococcus multilocularis aminopeptidase N 0.0282 0.5656 0.5623
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0029 0.0494 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0083 0.1593 0.153
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0083 0.1593 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0494 0.0762
Brugia malayi hypothetical protein 0.0029 0.0494 0.0684
Loa Loa (eye worm) TATA binding protein associated factor 0.0029 0.0494 0.0762
Loa Loa (eye worm) hypothetical protein 0.0054 0.0997 0.178
Echinococcus granulosus aminopeptidase N 0.0282 0.5656 0.5623
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0083 0.1593 0.153
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0083 0.1593 0.153
Brugia malayi hypothetical protein 0.0083 0.1593 0.2668
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0029 0.0494 0.0762
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0083 0.1593 1
Schistosoma mansoni cpg binding protein 0.0037 0.0648 0.0648
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0074 0.0074
Schistosoma mansoni hypothetical protein 0.0205 0.4083 0.4083
Trypanosoma brucei Aminopeptidase M1, putative 0.0083 0.1593 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0083 0.1593 0.153
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0083 0.1593 0.153
Loa Loa (eye worm) hypothetical protein 0.0252 0.506 1
Mycobacterium ulcerans aminopeptidase N PepN 0.0083 0.1593 1
Schistosoma mansoni cpg binding protein 0.0037 0.0648 0.0648
Echinococcus multilocularis cpg binding protein 0.0037 0.0648 0.0578
Trypanosoma cruzi Aminopeptidase M1, putative 0.0083 0.1593 1
Schistosoma mansoni cpg binding protein 0.0035 0.0608 0.0608
Loa Loa (eye worm) hypothetical protein 0.0029 0.0494 0.0762
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0054 0.0997 0.0997
Brugia malayi Peptidase family M1 containing protein 0.0282 0.5656 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0494 0.0762
Loa Loa (eye worm) hypothetical protein 0.0199 0.3961 0.7776
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0029 0.0494 0.5
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0083 0.1593 1
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0029 0.0494 0.5
Brugia malayi TATA binding protein associated factor 0.0029 0.0494 0.0684
Schistosoma mansoni aminopeptidase A (M01 family) 0.0029 0.0494 0.0494
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0054 0.0997 0.093
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0083 0.1593 0.1593
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0083 0.1593 0.1593
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0054 0.0997 0.4578
Schistosoma mansoni hypothetical protein 0.0205 0.4083 0.4083
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0029 0.0494 0.0423
Schistosoma mansoni hypothetical protein 0.0494 1 1
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0083 0.1593 0.153
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0029 0.0494 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0118 0.0044
Loa Loa (eye worm) aminopeptidase N 0.0083 0.1593 0.2985
Onchocerca volvulus 0.0083 0.1593 0.2129
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1403 0.1403
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0083 0.1593 1
Brugia malayi Peptidase family M1 containing protein 0.0083 0.1593 0.2668
Echinococcus granulosus leukotriene A 4 hydrolase 0.0029 0.0494 0.0423
Brugia malayi CXXC zinc finger family protein 0.0035 0.0608 0.0889
Trypanosoma brucei Aminopeptidase M1, putative 0.0083 0.1593 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.1242 1
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0029 0.0494 0.0494
Onchocerca volvulus 0.0035 0.0608 0.022
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0029 0.0494 0.0423
Trypanosoma cruzi aminopeptidase, putative 0.0083 0.1593 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0118 0.0044
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0029 0.0494 0.2837
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0083 0.1593 0.153
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0083 0.1593 1
Echinococcus granulosus geminin 0.0205 0.4083 0.4039
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0029 0.0494 0.0423
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0083 0.1593 0.153

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5131 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) 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) 39.8107 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) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) = 100 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

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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