Detailed information for compound 1529908

Basic information

Technical information
  • TDR Targets ID: 1529908
  • Name: [2-(cycloheptylamino)-2-oxoethyl] benzoate
  • MW: 275.343 | Formula: C16H21NO3
  • H donors: 1 H acceptors: 2 LogP: 3.47 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC1CCCCCC1)COC(=O)c1ccccc1
  • InChi: 1S/C16H21NO3/c18-15(17-14-10-6-1-2-7-11-14)12-20-16(19)13-8-4-3-5-9-13/h3-5,8-9,14H,1-2,6-7,10-12H2,(H,17,18)
  • InChiKey: BYKFGFMUSMSYPB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-(cycloheptylamino)-2-oxo-ethyl] benzoate
  • benzoic acid [2-(cycloheptylamino)-2-oxoethyl] ester
  • benzoic acid [2-(cycloheptylamino)-2-keto-ethyl] ester
  • ZINC03525941
  • T0508-9791
  • Oprea1_389586
  • Enamine_003023

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, 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
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease 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
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 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
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase 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
Treponema pallidum exodeoxyribonuclease (exoA) 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
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related 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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0267 0.5
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0267 0.0267
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0267 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0156 1 1
Schistosoma mansoni hypothetical protein 0.0156 1 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.2663 0.2663
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0267 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2638 0.2638
Schistosoma mansoni ap endonuclease 0.0023 0.0267 0.0267
Leishmania major hypothetical protein, conserved 0.0056 0.2663 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0156 1 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.2663 0.2663
Trichomonas vaginalis conserved hypothetical protein 0.0156 1 1
Schistosoma mansoni hypothetical protein 0.0156 1 1
Echinococcus granulosus Zinc finger RanBP2 type 0.0056 0.2663 0.2663
Echinococcus multilocularis SWI:SNF matrix associated 0.0156 1 1
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0056 0.2663 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0056 0.2663 1
Schistosoma mansoni hypothetical protein 0.0041 0.1611 0.1611
Echinococcus multilocularis zinc finger protein Ran binding 0.0056 0.2663 0.2663
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0156 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0156 1 1
Toxoplasma gondii Zn-finger in Ran binding protein and others domain-containing protein 0.0056 0.2663 0.2461
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0056 0.2663 0.2663
Schistosoma mansoni TRABID protein (C64 family) 0.0056 0.2663 0.2663
Echinococcus granulosus zinc finger protein Ran binding 0.0056 0.2663 0.2663
Schistosoma mansoni hypothetical protein 0.0056 0.2663 0.2663
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0056 0.2663 0.2663
Echinococcus granulosus ring and YY1 binding protein 0.0056 0.2663 0.2663
Loa Loa (eye worm) hypothetical protein 0.0041 0.1611 0.1611
Trypanosoma cruzi hypothetical protein, conserved 0.0056 0.2663 1
Loa Loa (eye worm) hypothetical protein 0.006 0.3 0.3
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0267 0.5
Schistosoma mansoni ap endonuclease 0.0023 0.0267 0.0267
Plasmodium vivax hypothetical protein, conserved 0.0156 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2638 0.2638
Trypanosoma cruzi hypothetical protein, conserved 0.0056 0.2663 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1611 0.1611
Schistosoma mansoni RNA binding protein 0.0056 0.2663 0.2663
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2638 0.2638
Toxoplasma gondii ran binding protein 0.0056 0.2663 0.2461
Echinococcus multilocularis ring and YY1 binding protein 0.0056 0.2663 0.2663
Loa Loa (eye worm) hypothetical protein 0.0056 0.2663 0.2663
Loa Loa (eye worm) hypothetical protein 0.0056 0.2663 0.2663
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0056 0.2663 0.2663
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2638 0.2638
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0156 1 1
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0156 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0056 0.2663 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0267 0.0267
Brugia malayi SWIB/MDM2 domain containing protein 0.0156 1 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0267 0.5
Leishmania major hypothetical protein, conserved 0.0056 0.2663 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0156 1 1
Onchocerca volvulus 0.0156 1 1
Schistosoma mansoni hypothetical protein 0.0156 1 1
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0056 0.2663 1
Chlamydia trachomatis DNA topoisomerase I 0.0156 1 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0267 0.5
Echinococcus granulosus Nuclear pore complex protein Nup153 0.0056 0.2663 0.2663
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0156 1 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0056 0.2663 0.2663
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2638 0.2638
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0056 0.2663 1
Trypanosoma cruzi WLM domain containing protein, putative 0.0056 0.2663 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0056 0.2663 1
Leishmania major hypothetical protein, conserved 0.0056 0.2663 1
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0156 1 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0267 0.0267
Loa Loa (eye worm) hypothetical protein 0.0056 0.2663 0.2663
Leishmania major hypothetical protein, conserved 0.0056 0.2663 1
Schistosoma mansoni zinc finger protein 0.0056 0.2663 0.2663
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0267 0.0267
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.3 0.3
Echinococcus multilocularis Zinc finger, RanBP2 type 0.0056 0.2663 0.2663
Leishmania major hypothetical protein, conserved 0.0056 0.2663 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2638 0.2638
Brugia malayi brahma associated protein 60 kDa 0.0156 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0056 0.2663 1
Schistosoma mansoni fusion 0.0056 0.2663 0.2663
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0056 0.2663 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.2638 0.2638
Chlamydia trachomatis SWIB complex protein 0.0156 1 0.5
Loa Loa (eye worm) brahma associated protein 0.0156 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2638 0.2638
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.2638 0.2638
Echinococcus multilocularis Nuclear pore complex protein Nup153 0.0056 0.2663 0.2663
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0156 1 1
Trypanosoma cruzi WLM domain containing protein, putative 0.0056 0.2663 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.3 0.3
Echinococcus granulosus SWI:SNF matrix associated 0.0156 1 1
Schistosoma mansoni brg-1 associated factor 0.0156 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0056 0.2663 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.3 0.3
Brugia malayi YY1-associated factor 2 0.0056 0.2663 0.2663
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0056 0.2663 1
Plasmodium falciparum zinc finger Ran-binding domain-containing protein 2, putative 0.0056 0.2663 0.2461

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.4368 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) 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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