Detailed information for compound 726028

Basic information

Technical information
  • TDR Targets ID: 726028
  • Name: 6-[(3,4-dimethoxyphenyl)carbamoyl]-7-oxabicyc lo[2.2.1]heptane-5-carboxylic acid
  • MW: 321.325 | Formula: C16H19NO6
  • H donors: 2 H acceptors: 3 LogP: 0.79 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)NC(=O)C1C2CCC(C1C(=O)O)O2
  • InChi: 1S/C16H19NO6/c1-21-9-4-3-8(7-12(9)22-2)17-15(18)13-10-5-6-11(23-10)14(13)16(19)20/h3-4,7,10-11,13-14H,5-6H2,1-2H3,(H,17,18)(H,19,20)
  • InChiKey: DHPRZEQLXRWFOD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 6-[[(3,4-dimethoxyphenyl)amino]-oxomethyl]-7-oxabicyclo[2.2.1]heptane-5-carboxylic acid
  • 3-{[(3,4-dimethoxyphenyl)amino]carbonyl}-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
  • MLS001008785
  • SMR000499058
  • IVK/0014851

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 multilocularis Endonuclease G 0.0101 0.0659 0.0658
Loa Loa (eye worm) hypothetical protein 0.0167 0.1143 0.4483
Onchocerca volvulus 0.0071 0.0447 0.1343
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0167 0.1143 0.1142
Echinococcus multilocularis tumor protein p63 0.0669 0.478 0.4779
Mycobacterium leprae conserved hypothetical protein 0.0071 0.0447 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0167 0.1143 0.1142
Loa Loa (eye worm) hypothetical protein 0.0098 0.064 0.2508
Brugia malayi hypothetical protein 0.0016 0.0047 0.0183
Loa Loa (eye worm) hypothetical protein 0.0071 0.0447 0.175
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0405 0.0395
Toxoplasma gondii ABC1 family protein 0.0071 0.0447 0.6129
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0456 0.3231 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0167 0.1143 0.1142
Trypanosoma brucei endonuclease G, putative 0.0101 0.0659 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0204 0.1409 0.5527
Brugia malayi RNA binding protein 0.0066 0.0405 0.1591
Schistosoma mansoni hypothetical protein 0.0361 0.2548 0.254
Schistosoma mansoni hypothetical protein 0.0026 0.0121 0.011
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0146 0.0637
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0146 0.0145
Entamoeba histolytica phosphatidylinositol-glycan biosynthesis class O protein, putative 0.0026 0.0121 0.5
Brugia malayi beta-lactamase 0.0071 0.0447 0.1752
Echinococcus granulosus tumor protein p63 0.0669 0.478 0.4779
Schistosoma mansoni microtubule-associated protein tau 0.139 1 1
Echinococcus multilocularis dnaJ subfamily B 0.0402 0.2839 0.2838
Schistosoma mansoni cpg binding protein 0.0028 0.0134 0.0123
Plasmodium vivax SET domain protein, putative 0.003 0.0146 0.1039
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0405 0.0395
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0167 0.1143 0.1133
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.0011 0.001
Trypanosoma brucei endonuclease G, putative 0.0101 0.0659 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0167 0.1143 0.1142
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0167 0.1143 0.4485
Onchocerca volvulus 0.0361 0.2548 1
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0026 0.0121 0.0473
Echinococcus granulosus gpi ethanolamine phosphate transferase 3 0.0026 0.0121 0.012
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.0101 0.0659 1
Onchocerca volvulus 0.0071 0.0447 0.1343
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0167 0.1143 0.1142
Brugia malayi hypothetical protein 0.0025 0.0111 0.0435
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0071 0.0447 0.0436
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0167 0.1143 0.1133
Loa Loa (eye worm) hypothetical protein 0.0167 0.1143 0.4483
Echinococcus multilocularis ectonucleotide 0.0141 0.0952 0.0951
Brugia malayi hypothetical protein 0.0026 0.0121 0.0473
Mycobacterium ulcerans esterase/lipase LipP 0.0071 0.0447 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0141 0.0952 0.0951
Echinococcus multilocularis microtubule associated protein 2 0.139 1 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0026 0.0121 0.012
Onchocerca volvulus 0.0098 0.064 0.2138
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0167 0.1143 0.1142
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0026 0.0121 0.012
Trypanosoma brucei endonuclease G, putative 0.0101 0.0659 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0071 0.0447 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0167 0.1143 0.1133
Leishmania major endonuclease G, putative 0.0101 0.0659 1
Loa Loa (eye worm) beta-lactamase 0.0071 0.0447 0.175
Schistosoma mansoni cellular tumor antigen P53 0.0098 0.064 0.0629
Onchocerca volvulus 0.0071 0.0447 0.1343
Trypanosoma cruzi hypothetical protein, conserved 0.0071 0.0447 0.6129
Mycobacterium ulcerans lipase LipD 0.0071 0.0447 1
Onchocerca volvulus 0.0028 0.0134 0.0056
Leishmania major ethanolamine phosphotransferase, putative 0.0026 0.0121 0.0177
Giardia lamblia Phosphatidylinositol-glycan biosynthesis, class O protein 0.0026 0.0121 0.5
Schistosoma mansoni hypothetical protein 0.0402 0.2839 0.2831
Brugia malayi CXXC zinc finger family protein 0.0028 0.0134 0.0526
Schistosoma mansoni hypothetical protein 0.0026 0.0121 0.011
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0167 0.1143 0.1142
Schistosoma mansoni cpg binding protein 0.003 0.0146 0.0135
Brugia malayi RNA recognition motif domain containing protein 0.0066 0.0405 0.1591
Loa Loa (eye worm) hypothetical protein 0.0026 0.0121 0.047
Loa Loa (eye worm) hypothetical protein 0.0025 0.0111 0.0432
Schistosoma mansoni cpg binding protein 0.003 0.0146 0.0135
Mycobacterium ulcerans beta-lactamase 0.0071 0.0447 1
Leishmania major hypothetical protein, conserved 0.0071 0.0447 0.6129
Loa Loa (eye worm) hypothetical protein 0.0071 0.0447 0.175
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0405 0.0395
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.0101 0.0659 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0071 0.0447 0.0446
Onchocerca volvulus 0.0167 0.1143 0.4211
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0146 0.0145
Brugia malayi Pre-SET motif family protein 0.003 0.0146 0.0572
Toxoplasma gondii histone lysine methyltransferase SET1 0.0054 0.0325 0.3902
Trypanosoma brucei GPI ethanolamine phosphate transferase 3, putative 0.0026 0.0121 0.0177
Loa Loa (eye worm) hypothetical protein 0.0071 0.0447 0.175
Schistosoma mansoni hypothetical protein 0.0026 0.0121 0.011
Brugia malayi AEL166Cp 0.0026 0.0121 0.0473
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0071 0.0447 0.175
Loa Loa (eye worm) hypothetical protein 0.0167 0.1143 0.4483
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0011 0.001
Mycobacterium leprae Probable lipase LipE 0.0071 0.0447 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0167 0.1143 0.1142
Echinococcus multilocularis cpg binding protein 0.003 0.0146 0.0145
Plasmodium falciparum GPI ethanolamine phosphate transferase 3, putative 0.0026 0.0121 1
Brugia malayi Pre-SET motif family protein 0.0204 0.1409 0.5529
Schistosoma mansoni endonuclease related 0.0101 0.0659 0.0648
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0146 0.0135
Mycobacterium ulcerans hypothetical protein 0.0071 0.0447 1
Echinococcus multilocularis gpi ethanolamine phosphate transferase 1 0.0026 0.0121 0.012
Trypanosoma cruzi endonuclease G, putative 0.0101 0.0659 1
Brugia malayi endonuclease G, mitochondrial precursor 0.0101 0.0659 0.2584
Trypanosoma brucei hypothetical protein, conserved 0.0071 0.0447 0.6129
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0101 0.0659 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0146 0.0569
Brugia malayi hypothetical protein 0.0026 0.0121 0.0473
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0071 0.0447 0.1752
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0167 0.1143 0.1142
Loa Loa (eye worm) hypothetical protein 0.0026 0.0121 0.047
Loa Loa (eye worm) hypothetical protein 0.0026 0.0121 0.047
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0101 0.0659 1
Echinococcus granulosus dnaJ subfamily B 0.0402 0.2839 0.2838
Echinococcus granulosus tar DNA binding protein 0.0066 0.0405 0.0405
Echinococcus multilocularis tar DNA binding protein 0.0066 0.0405 0.0405
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0167 0.1143 0.1142
Echinococcus multilocularis Alkaline phosphatase, core domain 0.0026 0.0121 0.012
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0405 0.0395
Loa Loa (eye worm) TAR-binding protein 0.0066 0.0405 0.1588
Brugia malayi beta-lactamase family protein 0.0071 0.0447 0.1752
Echinococcus multilocularis transferase 0.0026 0.0121 0.012
Echinococcus granulosus ectonucleotide 0.0141 0.0952 0.0951
Loa Loa (eye worm) hypothetical protein 0.0071 0.0447 0.175
Loa Loa (eye worm) hypothetical protein 0.0071 0.0447 0.175
Onchocerca volvulus 0.0167 0.1143 0.4211
Loa Loa (eye worm) hypothetical protein 0.0026 0.0121 0.047
Plasmodium vivax hypothetical protein, conserved 0.0071 0.0447 1
Echinococcus granulosus Endonuclease G 0.0101 0.0659 0.0658
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0146 0.0135
Loa Loa (eye worm) hypothetical protein 0.0141 0.0952 0.3734
Loa Loa (eye worm) type I phosphodiesterase/nucleotide pyrophosphatase 0.0026 0.0121 0.047
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0134 0.0133
Echinococcus granulosus transferase 0.0026 0.0121 0.012
Entamoeba histolytica phosphatidylinositol-glycan biosynthesis class O protein, putative 0.0026 0.0121 0.5
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0146 0.0145
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0061 0.0371 0.036
Brugia malayi Thrombospondin type 1 domain containing protein 0.0361 0.2548 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0026 0.0121 0.012
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0146 0.0135
Loa Loa (eye worm) RNA binding protein 0.0066 0.0405 0.1588
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0141 0.0952 0.0951
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0026 0.0121 0.011
Onchocerca volvulus 0.0232 0.1613 0.6146
Echinococcus multilocularis beta LACTamase domain containing family member 0.0071 0.0447 0.0446
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0146 0.0135
Trypanosoma cruzi hypothetical protein, conserved 0.0071 0.0447 0.6129
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0361 0.2548 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.0405 0.1588
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0071 0.0447 0.0436
Brugia malayi beta-lactamase family protein 0.0071 0.0447 0.1752
Brugia malayi TAR-binding protein 0.0066 0.0405 0.1591
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0134 0.0523
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0167 0.1143 0.1133
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0405 0.0395
Trichomonas vaginalis set domain proteins, putative 0.0232 0.1613 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0167 0.1143 0.1142
Echinococcus granulosus cpg binding protein 0.003 0.0146 0.0145
Trypanosoma cruzi endonuclease G, putative 0.0101 0.0659 1
Schistosoma mansoni hypothetical protein 0.0026 0.0121 0.011
Loa Loa (eye worm) hypothetical protein 0.0071 0.0447 0.175
Echinococcus multilocularis gpi ethanolamine phosphate transferase 3 0.0026 0.0121 0.012
Onchocerca volvulus 0.003 0.0146 0.0104

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 23.0999 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) 29.0929 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) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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