Detailed information for compound 1327594

Basic information

Technical information
  • TDR Targets ID: 1327594
  • Name: N-[3-(2-bromo-4-chlorophenoxy)propyl]prop-2-e n-1-amine; oxalic acid
  • MW: 394.645 | Formula: C14H17BrClNO5
  • H donors: 3 H acceptors: 4 LogP: 1.25 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(=O)O.C=CCNCCCOc1ccc(cc1Br)Cl
  • InChi: 1S/C12H15BrClNO.C2H2O4/c1-2-6-15-7-3-8-16-12-5-4-10(14)9-11(12)13;3-1(4)2(5)6/h2,4-5,9,15H,1,3,6-8H2;(H,3,4)(H,5,6)
  • InChiKey: KBZCNQKQUGTSTE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[3-(2-bromo-4-chloro-phenoxy)propyl]prop-2-en-1-amine; oxalic acid
  • allyl-[3-(2-bromo-4-chloro-phenoxy)propyl]amine; oxalic acid
  • N-[3-(2-bromo-4-chloro-phenoxy)propyl]prop-2-en-1-amine; ethanedioic acid
  • MLS000666804
  • N-[3-(2-bromo-4-chlorophenoxy)propyl]-2-propen-1-amine oxalate
  • SMR000271390

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
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
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox 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
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Wolbachia endosymbiont of Brugia malayi exonuclease III 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
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Treponema pallidum exodeoxyribonuclease (exoA) 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
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 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
Toxoplasma gondii exonuclease III APE 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
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
Trypanosoma congolense 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
Entamoeba histolytica exodeoxyribonuclease III, putative 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
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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 DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Theileria parva hypothetical 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
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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
Schistosoma mansoni ap endonuclease 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
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
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
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.0064 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0064 0.0189
Brugia malayi PHD-finger family protein 0.0035 0.1349 0.1349
Trypanosoma cruzi DNA polymerase eta, putative 0.0038 0.1651 0.4874
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Giardia lamblia PHD finger protein 15 0.0035 0.1349 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.0064 0.0064
Echinococcus granulosus dna polymerase kappa 0.0023 0.0064 0.0064
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.0064 0.0189
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0064 0.0189
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.5398 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.2149 0.2889
Leishmania major DNA polymerase eta, putative 0.0054 0.3386 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0064 0.0189
Brugia malayi ImpB/MucB/SamB family protein 0.0054 0.3386 0.3386
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.0064 0.0119
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.2149 0.3982
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.0064 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0064 0.0189
Echinococcus multilocularis PHD finger protein rhinoceros 0.0035 0.1349 0.1349
Trypanosoma brucei DNA polymerase eta, putative 0.0054 0.3386 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0064 0.0189
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0035 0.1349 0.1814
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0064 0.0189
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0064 0.0189
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.0064 0.0086
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0064 0.0189
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.1651 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.3386 0.6273
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0064 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0064 0.0189
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0064 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.0064 1
Loa Loa (eye worm) hypothetical protein 0.006 0.4066 0.7532
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0064 0.0189
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.0064 0.0064
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.1349 0.1349
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Loa Loa (eye worm) PHD-finger family protein 0.0035 0.1349 0.25
Echinococcus granulosus jumonji domain containing protein 0.0049 0.2839 0.2839
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0064 0.0189
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0064 0.0189
Brugia malayi Bromodomain containing protein 0.0035 0.1349 0.1349
Leishmania major DNA polymerase kappa, putative 0.0023 0.0064 0.0189
Schistosoma mansoni jumonji domain containing protein 0.0092 0.7441 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0064 0.0189
Echinococcus granulosus dna polymerase eta 0.0054 0.3386 0.3386
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 1 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.1349 0.8175
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0064 0.0189
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.0064 1
Brugia malayi jmjC domain containing protein 0.0043 0.2149 0.2149
Plasmodium falciparum phd finger protein, putative 0.0035 0.1349 1
Trypanosoma brucei unspecified product 0.0023 0.0064 0.0189
Schistosoma mansoni DNA polymerase eta 0.0054 0.3386 0.4551
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.2839 0.2839
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.0064 0.0086
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.0064 1
Echinococcus multilocularis dna polymerase eta 0.0054 0.3386 0.3386
Plasmodium vivax hypothetical protein, conserved 0.0035 0.1349 1
Schistosoma mansoni hypothetical protein 0.0035 0.1349 0.1814
Echinococcus granulosus peregrin 0.0035 0.1349 0.1349
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.2149 0.2889
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0064 0.0189
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.2149 0.2149
Echinococcus multilocularis dna polymerase kappa 0.0023 0.0064 0.0064
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.2149 0.2149
Echinococcus multilocularis peregrin 0.0035 0.1349 0.1349
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0064 0.0064
Giardia lamblia DINP protein human, muc B family 0.0023 0.0064 0.0475
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0064 0.0189
Onchocerca volvulus Alhambra homolog 0.0035 0.1349 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.1349 0.25
Leishmania major DNA polymerase eta, putative 0.0038 0.1651 0.4874
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0064 0.0189
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.1349 0.8175
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 0.3386 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1585 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.9285 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) 3.5481 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 25.1189 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (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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