Detailed information for compound 1475136

Basic information

Technical information
  • TDR Targets ID: 1475136
  • Name: N-butan-2-yl-4-(4-propoxyphenoxy)butan-1-amin e; oxalic acid
  • MW: 369.453 | Formula: C19H31NO6
  • H donors: 3 H acceptors: 4 LogP: 1.84 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(=O)O.CCCOc1ccc(cc1)OCCCCNC(CC)C
  • InChi: 1S/C17H29NO2.C2H2O4/c1-4-13-19-16-8-10-17(11-9-16)20-14-7-6-12-18-15(3)5-2;3-1(4)2(5)6/h8-11,15,18H,4-7,12-14H2,1-3H3;(H,3,4)(H,5,6)
  • InChiKey: XCHASPZZGLFDDU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • oxalic acid; 4-(4-propoxyphenoxy)-N-sec-butyl-butan-1-amine
  • oxalic acid; 4-(4-propoxyphenoxy)-N-sec-butylbutan-1-amine
  • oxalic acid; 4-(4-propoxyphenoxy)butyl-sec-butyl-amine
  • N-butan-2-yl-4-(4-propoxyphenoxy)butan-1-amine; ethanedioic acid
  • MLS000594036
  • N-(sec-butyl)-4-(4-propoxyphenoxy)-1-butanamine oxalate
  • SMR000143095

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Loa Loa (eye worm) hypothetical 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
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus granulosus jumonji domain containing protein 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
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
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
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
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 jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
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 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi prolyl oligopeptidase family protein 0.0234 0.282 0.282
Brugia malayi Trypsin family protein 0.0084 0.048 0.048
Loa Loa (eye worm) DOMON domain-containing protein 0.0236 0.2848 0.2848
Toxoplasma gondii prolyl endopeptidase 0.0055 0.004 0.0143
Schistosoma mansoni hypothetical protein 0.0084 0.048 0.048
Loa Loa (eye worm) hypothetical protein 0.0179 0.1962 0.1962
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.466 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0608 0.861 0.861
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.0972 0.0972
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0084 0.048 0.048
Echinococcus granulosus glycoprotein Antigen 5 0.0084 0.048 0.048
Loa Loa (eye worm) trypsin family protein 0.0084 0.048 0.048
Leishmania major oligopeptidase b 0.0055 0.004 0.0143
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0234 0.282 1
Echinococcus multilocularis acylamino acid releasing enzyme 0.0055 0.004 0.004
Echinococcus granulosus acylamino acid releasing enzyme 0.0055 0.004 0.004
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.466 1
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0084 0.048 0.048
Brugia malayi Muscle positioning protein 4 0.0236 0.2848 0.2848
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0055 0.004 0.004
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0084 0.048 0.048
Schistosoma mansoni cercarial elastase (S01 family) 0.0084 0.048 0.048
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0117 0.0117
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.466 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.048 0.048
Echinococcus granulosus Dipeptidyl peptidase 9 0.0234 0.282 0.282
Toxoplasma gondii acylaminoacyl-peptidase, putative 0.0055 0.004 0.0143
Brugia malayi Pre-SET motif family protein 0.0251 0.3083 0.3083
Loa Loa (eye worm) hypothetical protein 0.0084 0.048 0.048
Trichomonas vaginalis set domain proteins, putative 0.0286 0.3622 0.7753
Loa Loa (eye worm) hypothetical protein 0.0084 0.048 0.048
Onchocerca volvulus 0.0084 0.048 0.048
Schistosoma mansoni cercarial elastase (S01 family) 0.0084 0.048 0.048
Onchocerca volvulus 0.0084 0.048 0.048
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.466 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.004 0.004
Schistosoma mansoni jumonji domain containing protein 0.0092 0.0604 0.0604
Brugia malayi prolyl oligopeptidase family protein 0.0055 0.004 0.004
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0084 0.048 0.048
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.466 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.048 0.048
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.466 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0117 0.0117
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0311 0.0311
Loa Loa (eye worm) prolyl oligopeptidase 0.0055 0.004 0.004
Onchocerca volvulus 0.0286 0.3622 0.3622
Schistosoma mansoni cercarial elastase (S01 family) 0.0084 0.048 0.048
Loa Loa (eye worm) hypothetical protein 0.0608 0.861 0.861
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0234 0.282 0.282
Schistosoma mansoni cercarial elastase (S01 family) 0.0084 0.048 0.048
Brugia malayi SEA domain containing protein 0.0236 0.2848 0.2848
Loa Loa (eye worm) hypothetical protein 0.0055 0.004 0.004
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.3083 0.3083
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0234 0.282 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0697 1 1
Echinococcus multilocularis Mastin 0.0084 0.048 0.048
Trypanosoma cruzi hypothetical protein, conserved 0.0055 0.004 0.0143
Loa Loa (eye worm) hypothetical protein 0.0608 0.861 0.861
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0055 0.004 0.0143
Echinococcus granulosus prolyl endopeptidase 0.0055 0.004 0.004
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0055 0.004 0.004
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0234 0.282 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0667 0.9537 0.9537
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0697 1 1
Onchocerca volvulus 0.0236 0.2848 0.2848
Loa Loa (eye worm) hypothetical protein 0.006 0.011 0.011
Schistosoma mansoni cercarial elastase (S01 family) 0.0084 0.048 0.048
Toxoplasma gondii hypothetical protein 0.0055 0.004 0.0143
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.466 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0107 0.0838 0.0838
Echinococcus multilocularis prolyl endopeptidase 0.0055 0.004 0.004
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0117 0.0117
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0055 0.004 0.004
Trypanosoma cruzi hypothetical protein, conserved 0.0055 0.004 0.0143
Brugia malayi Trypsin family protein 0.0084 0.048 0.048
Brugia malayi Trypsin family protein 0.0084 0.048 0.048
Loa Loa (eye worm) hypothetical protein 0.006 0.012 0.012
Onchocerca volvulus 0.0236 0.2848 0.2848
Brugia malayi Trypsin family protein 0.0608 0.861 0.861
Brugia malayi prolyl oligopeptidase family protein 0.0055 0.004 0.004
Brugia malayi jmjC domain containing protein 0.0115 0.0972 0.0972
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0234 0.282 0.282
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0084 0.048 0.048
Echinococcus granulosus Mastin 0.0084 0.048 0.048
Onchocerca volvulus 0.0084 0.048 0.048
Echinococcus granulosus transmembrane protease serine 3 0.0084 0.048 0.048
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0084 0.048 0.048
Trypanosoma cruzi prolyl endopeptidase 0.0055 0.004 0.0143
Onchocerca volvulus 0.0084 0.048 0.048
Schistosoma mansoni hypothetical protein 0.0236 0.2848 0.2848
Onchocerca volvulus 0.0236 0.2848 0.2848
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0084 0.048 0.048
Schistosoma mansoni cercarial elastase (S01 family) 0.0084 0.048 0.048
Echinococcus multilocularis enteropeptidase 0.0084 0.048 0.048
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0697 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0055 0.004 0.004
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0234 0.282 1
Onchocerca volvulus 0.0236 0.2848 0.2848
Plasmodium vivax hypothetical protein, conserved 0.0055 0.004 1
Echinococcus multilocularis glycoprotein Antigen 5 0.0084 0.048 0.048
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.466 1
Loa Loa (eye worm) hypothetical protein 0.0236 0.2848 0.2848
Loa Loa (eye worm) prolyl oligopeptidase 0.0697 1 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.0972 0.0972
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.1858 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0117 0.0117
Brugia malayi CUB domain containing protein 0.006 0.011 0.011
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.466 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0084 0.048 0.048
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0234 0.282 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.466 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.004 0.004
Loa Loa (eye worm) hypothetical protein 0.006 0.011 0.011
Onchocerca volvulus Prolyl endopeptidase homolog 0.0055 0.004 0.004
Schistosoma mansoni hypothetical protein 0.0084 0.048 0.048
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0055 0.004 0.004
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0055 0.004 0.0143
Brugia malayi Trypsin-like protease protein 5 0.0084 0.048 0.048
Schistosoma mansoni cercarial elastase (S01 family) 0.0084 0.048 0.048
Onchocerca volvulus 0.0084 0.048 0.048
Loa Loa (eye worm) hypothetical protein 0.0084 0.048 0.048
Echinococcus granulosus enteropeptidase 0.0084 0.048 0.048
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0084 0.048 0.048
Onchocerca volvulus 0.0236 0.2848 0.2848
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.1858 1
Onchocerca volvulus 0.0524 0.7313 0.7313
Trypanosoma cruzi oligopeptidase b 0.0055 0.004 0.0143
Brugia malayi hypothetical protein 0.0179 0.1962 0.1962
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0697 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0084 0.048 0.048
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.466 0.5
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0055 0.004 0.0143
Mycobacterium ulcerans hypothetical protein 0.0084 0.048 0.242
Loa Loa (eye worm) hypothetical protein 0.0236 0.2848 0.2848
Echinococcus multilocularis transmembrane protease serine 3 0.0084 0.048 0.048
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0084 0.048 0.048
Trypanosoma cruzi oligopeptidase b 0.0055 0.004 0.0143
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0055 0.004 0.0143
Schistosoma mansoni cercarial elastase (S01 family) 0.0084 0.048 0.048
Brugia malayi hypothetical protein 0.0084 0.048 0.048
Onchocerca volvulus 0.0608 0.861 0.861
Schistosoma mansoni cercarial elastase (S01 family) 0.0084 0.048 0.048
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0234 0.282 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0084 0.048 0.048
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.466 1
Plasmodium falciparum peptidase, putative 0.0055 0.004 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.1858 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.5119 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) 3.1623 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) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) = 19.9054 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 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

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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