Detailed information for compound 1385026

Basic information

Technical information
  • TDR Targets ID: 1385026
  • Name: 9-methylbenzo[b][1]benzoxepine-6-carboxylic a cid
  • MW: 252.265 | Formula: C16H12O3
  • H donors: 1 H acceptors: 2 LogP: 3.55 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc2c(c1)Oc1ccccc1C=C2C(=O)O
  • InChi: 1S/C16H12O3/c1-10-6-7-12-13(16(17)18)9-11-4-2-3-5-14(11)19-15(12)8-10/h2-9H,1H3,(H,17,18)
  • InChiKey: BKKRTDHFRHTKBX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 9-methyl-6-benzo[b][1]benzoxepinecarboxylic acid
  • 7-Methyl-dibenzo[b,f]oxepine-10-carboxylic acid
  • ASN 04370564
  • MLS000713335
  • SMR000272816

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
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 carbonic anhydrase 0.0588 0.2975 0.5317
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0308 0.0281
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0027 0.0049
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0588 0.2975 0.5341
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0027 0.5
Echinococcus multilocularis carbonic anhydrase 0.0588 0.2975 0.5317
Leishmania major carbonic anhydrase-like protein 0.1086 0.5571 0.5558
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0588 0.2975 0.5341
Schistosoma mansoni lamin 0.0033 0.0079 0.0052
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0027 0.5
Schistosoma mansoni carbonic anhydrase-related 0.0588 0.2975 0.2956
Onchocerca volvulus 0.0033 0.0079 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1086 0.5571 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1086 0.5571 0.5558
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0588 0.2975 0.5341
Loa Loa (eye worm) hypothetical protein 0.0033 0.0079 0.0141
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0079 0.0141
Schistosoma mansoni lamin 0.0033 0.0079 0.0052
Echinococcus granulosus lamin dm0 0.0033 0.0079 0.0093
Trypanosoma brucei carbonic anhydrase-like protein 0.1086 0.5571 1
Trichomonas vaginalis conserved hypothetical protein 0.0837 0.4273 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.0308 0.0553
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1086 0.5571 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.0308 0.0553
Loa Loa (eye worm) hypothetical protein 0.0588 0.2975 0.5341
Schistosoma mansoni intermediate filament proteins 0.0033 0.0079 0.0052
Echinococcus granulosus lamin 0.0033 0.0079 0.0093
Schistosoma mansoni carbonic anhydrase-related 0.0588 0.2975 0.2956
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0027 0.0049
Echinococcus granulosus carbonic anhydrase 0.0588 0.2975 0.5317
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0837 0.4273 0.7569
Echinococcus multilocularis carbonic anhydrase 0.0588 0.2975 0.5317
Echinococcus granulosus intermediate filament protein 0.0033 0.0079 0.0093
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0308 0.0281
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0588 0.2975 0.5341
Schistosoma mansoni hypothetical protein 0.0588 0.2975 0.2956
Schistosoma mansoni carbonic anhydrase 0.1936 1 1
Echinococcus multilocularis lamin dm0 0.0033 0.0079 0.0093
Echinococcus multilocularis tar DNA binding protein 0.0076 0.0308 0.0506
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0027 0.5
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0588 0.2975 0.5341
Trichomonas vaginalis conserved hypothetical protein 0.0837 0.4273 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0076 0.0136
Mycobacterium ulcerans carbonic anhydrase 0.0837 0.4273 0.4257
Loa Loa (eye worm) carbonic anhydrase 3 0.1086 0.5571 1
Echinococcus granulosus carbonic anhydrase 0.0588 0.2975 0.5317
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0308 0.0281
Echinococcus granulosus carbonic anhydrase II 0.1086 0.5571 1
Schistosoma mansoni carbonic anhydrase 0.0588 0.2975 0.2956
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0308 0.0281
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1086 0.5571 1
Brugia malayi TAR-binding protein 0.0076 0.0308 0.0553
Brugia malayi intermediate filament protein 0.0033 0.0079 0.0141
Echinococcus granulosus tar DNA binding protein 0.0076 0.0308 0.0506
Loa Loa (eye worm) hypothetical protein 0.0588 0.2975 0.5341
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0079 0.0141
Echinococcus multilocularis musashi 0.0033 0.0079 0.0093
Leishmania major carbonic anhydrase family protein, putative 0.1936 1 1
Mycobacterium ulcerans carbonic anhydrase 0.1936 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1086 0.5571 0.5558
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0308 0.0281
Echinococcus granulosus carbonic anhydrase 0.0588 0.2975 0.5317
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1086 0.5571 1
Echinococcus multilocularis carbonic anhydrase II 0.1086 0.5571 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1086 0.5571 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.0308 0.0553
Echinococcus multilocularis lamin 0.0033 0.0079 0.0093
Plasmodium falciparum carbonic anhydrase 0.0588 0.2975 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0588 0.2975 0.5341
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.1099 0.5636 1
Brugia malayi RNA binding protein 0.0076 0.0308 0.0553
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.0308 0.0553
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0027 0.5
Schistosoma mansoni carbonic anhydrase-related 0.0588 0.2975 0.2956
Toxoplasma gondii hypothetical protein 0.0588 0.2975 1
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1936 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0588 0.2975 0.5341
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0079 0.0141
Onchocerca volvulus 0.0033 0.0079 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0891 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) 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) 23.9341 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 25.929 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 112.2018 uM PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 4 (EPAC2): primary screen. (Class of assay: confirmatory) 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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