Detailed information for compound 1437581

Basic information

Technical information
  • TDR Targets ID: 1437581
  • Name: [2-(cycloheptylamino)-2-oxoethyl] 4-dimethyla minobenzoate
  • MW: 318.411 | Formula: C18H26N2O3
  • H donors: 1 H acceptors: 2 LogP: 3.59 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(c1ccc(cc1)C(=O)OCC(=O)NC1CCCCCC1)C
  • InChi: 1S/C18H26N2O3/c1-20(2)16-11-9-14(10-12-16)18(22)23-13-17(21)19-15-7-5-3-4-6-8-15/h9-12,15H,3-8,13H2,1-2H3,(H,19,21)
  • InChiKey: VLJKAQPMZUVCPF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-(cycloheptylamino)-2-oxo-ethyl] 4-dimethylaminobenzoate
  • 4-dimethylaminobenzoic acid [2-(cycloheptylamino)-2-oxoethyl] ester
  • 4-dimethylaminobenzoic acid [2-(cycloheptylamino)-2-keto-ethyl] ester
  • T0511-9427
  • MLS001013373
  • ZINC03253665
  • SMR000385332

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni ap endonuclease 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
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
Entamoeba histolytica exodeoxyribonuclease III, 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
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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 japonicum ko:K10771 AP endonuclease 1, 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
Neospora caninum hypothetical 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
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 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 granulosus 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
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 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
Toxoplasma gondii exonuclease III APE 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
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein 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 DNA-(apurinic or apyrimidinic site) lyase 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
Wolbachia endosymbiont of Brugia malayi exonuclease III 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
Brugia malayi exodeoxyribonuclease III family protein 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
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 cruzi apurinic/apyrimidinic endonuclease 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
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0635 1
Echinococcus multilocularis semaphorin 5B 0.0082 0.2834 0.2834
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0036 0.0635 1
Schistosoma mansoni plexin 0.0115 0.4372 0.5277
Loa Loa (eye worm) hypothetical protein 0.0082 0.2834 0.2834
Schistosoma mansoni hypothetical protein 0.0036 0.0635 0.0766
Brugia malayi Sema domain containing protein 0.0082 0.2834 0.2834
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0635 1
Schistosoma mansoni hypothetical protein 0.0082 0.2834 0.342
Echinococcus granulosus transcription factor collier 0.0036 0.0635 0.0635
Echinococcus granulosus semaphorin 5B 0.0082 0.2834 0.2834
Brugia malayi hypothetical protein 0.0082 0.2834 0.2834
Brugia malayi hypothetical protein 0.0082 0.2834 0.2834
Loa Loa (eye worm) sema domain-containing protein 0.0082 0.2834 0.2834
Toxoplasma gondii exonuclease III APE 0.0023 0 0.5
Entamoeba histolytica tyrosin kinase, putative 0.0046 0.1093 1
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0036 0.0635 1
Schistosoma mansoni semaphorin 5-related 0.0082 0.2834 0.342
Brugia malayi Probable exocyst complex component Sec5 0.0036 0.0635 0.0635
Brugia malayi Plexin repeat family protein 0.0197 0.8286 0.8286
Loa Loa (eye worm) hypothetical protein 0.0036 0.0635 0.0635
Loa Loa (eye worm) hypothetical protein 0.0082 0.2834 0.2834
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0635 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0 0.5
Schistosoma mansoni hypothetical protein 0.0036 0.0635 0.0766
Echinococcus multilocularis plexin a4 0.0233 1 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Echinococcus granulosus semaphorin 1A 0.0082 0.2834 0.2834
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0635 1
Entamoeba histolytica hypothetical protein 0.0036 0.0635 0.5808
Echinococcus granulosus exocyst complex component 2 0.0036 0.0635 0.0635
Brugia malayi DNA-binding protein LAG-1 0.0036 0.0635 0.0635
Brugia malayi IPT/TIG domain containing protein 0.0036 0.0635 0.0635
Loa Loa (eye worm) hypothetical protein 0.0115 0.4372 0.4372
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0197 0.8286 0.8286
Loa Loa (eye worm) plexin A 0.0233 1 1
Loa Loa (eye worm) sema domain-containing protein 0.0082 0.2834 0.2834
Entamoeba histolytica hypothetical protein 0.0036 0.0635 0.5808
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0036 0.0635 1
Schistosoma mansoni hypothetical protein 0.0082 0.2834 0.342
Brugia malayi Sema domain containing protein 0.0082 0.2834 0.2834
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0036 0.0635 1
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0635 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.2834 0.2834
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0 0.5
Echinococcus granulosus plexin a4 0.0233 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0 0.5
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0 0.5
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0036 0.0635 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0 0.5
Entamoeba histolytica cell surface protease gp63, putative 0.0036 0.0635 0.5808
Schistosoma mansoni fibrocystin l 0.0036 0.0635 0.0766
Echinococcus multilocularis exocyst complex component 2 0.0036 0.0635 0.0635
Schistosoma mansoni hypothetical protein 0.0115 0.4372 0.5277
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0046 0.1093 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.2834 0.2834
Entamoeba histolytica hypothetical protein 0.0036 0.0635 0.5808
Loa Loa (eye worm) hypothetical protein 0.0082 0.2834 0.2834
Onchocerca volvulus 0.0197 0.8286 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.2834 0.2834
Schistosoma mansoni plexin 0.0197 0.8286 1
Entamoeba histolytica hypothetical protein 0.0036 0.0635 0.5808
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0635 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0635 0.0635
Loa Loa (eye worm) hypothetical protein 0.0036 0.0635 0.0635
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0635 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0635 0.0635
Echinococcus multilocularis hypothetical protein 0.0082 0.2834 0.2834
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0 0.5
Echinococcus multilocularis transcription factor collier 0.0036 0.0635 0.0635

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1778 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 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: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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