Detailed information for compound 1291871

Basic information

Technical information
  • TDR Targets ID: 1291871
  • Name: N-[2-(4-bromophenoxy)ethyl]-2-methylpropan-2- amine hydrochloride
  • MW: 308.642 | Formula: C12H19BrClNO
  • H donors: 1 H acceptors: 0 LogP: 3.94 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(NCCOc1ccc(cc1)Br)(C)C.Cl
  • InChi: 1S/C12H18BrNO.ClH/c1-12(2,3)14-8-9-15-11-6-4-10(13)5-7-11;/h4-7,14H,8-9H2,1-3H3;1H
  • InChiKey: FIPMVEYFPOCQJM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-(4-bromophenoxy)ethyl]-2-methyl-propan-2-amine hydrochloride
  • 2-(4-bromophenoxy)ethyl-tert-butyl-amine hydrochloride
  • N-[2-(4-bromophenoxy)ethyl]-2-methyl-2-propanamine hydrochloride
  • SMR000140673
  • BIM-0029143.P001
  • MLS000533235

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 euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum expressed 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
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
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 japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative 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
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
Onchocerca volvulus 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
Echinococcus multilocularis Transcription factor, JmjC 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
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0559 0.064
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0559 0.056
Echinococcus granulosus peregrin 0.0035 0.0806 0.2114
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0559 0.064
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2203 0.5
Loa Loa (eye worm) hypothetical protein 0.0014 0.0019 0.0022
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0837 0.0221
Loa Loa (eye worm) hypothetical protein 0.0036 0.0837 0.0959
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.2203 0.7105
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0035 0.0806 0.1069
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0074 0.0085
Onchocerca volvulus Alhambra homolog 0.0035 0.0806 0.0262
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.218 0.2498
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.3742 1
Brugia malayi MH2 domain containing protein 0.0144 0.48 0.5461
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.2203 0.5867
Brugia malayi intermediate filament protein 0.0028 0.0559 0.056
Echinococcus granulosus jumonji domain containing protein 0.0049 0.1312 0.3472
Brugia malayi Pre-SET motif family protein 0.0036 0.0837 0.0881
Plasmodium vivax SET domain protein, putative 0.0036 0.0837 1
Echinococcus multilocularis lamin 0.0028 0.0559 0.1449
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0837 0.1203
Plasmodium falciparum phd finger protein, putative 0.0035 0.0806 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.2203 0.7105
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0837 0.1203
Loa Loa (eye worm) hypothetical protein 0.0028 0.054 0.0618
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.1078 0.2242
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.48 0.55
Onchocerca volvulus 0.0036 0.0837 0.0295
Brugia malayi PHD-finger family protein 0.0035 0.0806 0.0846
Echinococcus granulosus lamin 0.0028 0.0559 0.1449
Loa Loa (eye worm) PHD-finger family protein 0.0035 0.0806 0.0924
Schistosoma mansoni hypothetical protein 0.0035 0.0806 0.1069
Giardia lamblia PHD finger protein 15 0.0035 0.0806 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.2203 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.1078 0.1235
Loa Loa (eye worm) hypothetical protein 0.0028 0.0559 0.064
Echinococcus multilocularis PHD finger protein rhinoceros 0.0035 0.0806 0.2114
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0837 0.1203
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.2203 0.5
Schistosoma mansoni jumonji domain containing protein 0.0092 0.2873 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.2203 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0788 0.2067
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0837 0.1203
Echinococcus multilocularis lamin dm0 0.0028 0.0559 0.1449
Brugia malayi Pre-SET motif family protein 0.0251 0.8727 1
Brugia malayi jmjC domain containing protein 0.0115 0.3742 0.4239
Brugia malayi Bromodomain containing protein 0.0035 0.0806 0.0846
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.48 0.55
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0837 0.2197
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.3742 1
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.1312 0.3472
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.0806 0.2114
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.1078 0.2242
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8727 1
Echinococcus granulosus intermediate filament protein 0.0028 0.0559 0.1449
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0837 0.2197
Echinococcus granulosus lamin dm0 0.0028 0.0559 0.1449
Loa Loa (eye worm) hypothetical protein 0.006 0.1728 0.198
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.1078 0.2843
Loa Loa (eye worm) hypothetical protein 0.0035 0.0806 0.0924
Echinococcus multilocularis musashi 0.0028 0.0559 0.1449
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.2203 0.5867
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.1078 0.2843
Brugia malayi jmjC domain containing protein 0.0043 0.1078 0.1159
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0837 0.2197
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2203 0.5
Echinococcus multilocularis peregrin 0.0035 0.0806 0.2114
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2203 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 3.5481 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) 17.7828 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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