Detailed information for compound 1128317

Basic information

Technical information
  • TDR Targets ID: 1128317
  • Name: N-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl] -2-methylpropan-2-amine hydrochloride
  • MW: 350.722 | Formula: C15H25BrClNO
  • H donors: 1 H acceptors: 0 LogP: 5.07 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(COc1ccc(cc1CNC(C)(C)C)Br)C.Cl
  • InChi: 1S/C15H24BrNO.ClH/c1-11(2)10-18-14-7-6-13(16)8-12(14)9-17-15(3,4)5;/h6-8,11,17H,9-10H2,1-5H3;1H
  • InChiKey: JUCVEYAOJWYMQQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(5-bromo-2-isobutoxy-phenyl)methyl]-2-methyl-propan-2-amine hydrochloride
  • N-[(5-bromo-2-isobutoxyphenyl)methyl]-2-methylpropan-2-amine hydrochloride
  • (5-bromo-2-isobutoxy-benzyl)-tert-butyl-amine hydrochloride
  • N-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-2-methyl-propan-2-amine hydrochloride
  • MLS000679370
  • N-(5-bromo-2-isobutoxybenzyl)-2-methyl-2-propanamine hydrochloride
  • SMR000296690

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Cryptosporidium parvum conserved hypothetical protein 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 mansoni ap endonuclease 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 DNA-(apurinic or apyrimidinic site) lyase 2, putative 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 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
Trichomonas vaginalis ap endonuclease, 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
Schistosoma japonicum ko:K10772 AP endonuclease 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
Theileria parva hypothetical protein 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
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
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease 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
Toxoplasma gondii exonuclease III APE 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
Neospora caninum hypothetical protein 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
Brugia malayi exodeoxyribonuclease III family 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
Trypanosoma congolense 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
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) 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 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
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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
Loa Loa (eye worm) exodeoxyribonuclease III family 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
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox 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
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
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
Brugia malayi Bromodomain containing protein 0.0043 0.2083 0.1831
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.0538 0.0737
Brugia malayi Bromodomain containing protein 0.0084 0.5682 0.5544
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0309 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0309 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0103 0.73 1
Echinococcus granulosus zinc finger protein 0.0022 0.0247 0.0339
Loa Loa (eye worm) hypothetical protein 0.0043 0.209 0.209
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0309 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.0538 0.0737
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0309 0.0424
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0309 0.0309
Brugia malayi PHD-finger family protein 0.0028 0.077 0.0476
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0309 0.0424
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0309 0.5
Schistosoma mansoni bromodomain containing protein 0.0071 0.4533 0.6209
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0309 0.5
Schistosoma mansoni zinc finger protein 0.0022 0.0247 0.0339
Echinococcus multilocularis zinc finger protein 0.0022 0.0247 0.0339
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0309 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0103 0.73 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.004 0.1851 0.2536
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0103 0.73 1
Loa Loa (eye worm) bromodomain containing protein 0.002 0.006 0.006
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.0538 0.0737
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0103 0.73 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.251 0.251
Toxoplasma gondii exonuclease III APE 0.0023 0.0309 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0309 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0067 0.4182 0.5729
Schistosoma mansoni hypothetical protein 0.0023 0.0351 0.0481
Loa Loa (eye worm) hypothetical protein 0.0046 0.2322 0.2322
Schistosoma mansoni ap endonuclease 0.0023 0.0309 0.0424
Schistosoma mansoni ap endonuclease 0.0023 0.0309 0.0424
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0309 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0103 0.73 0.7214
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0309 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0309 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0103 0.73 0.73
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0309 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0309 0.5
Loa Loa (eye worm) hypothetical protein 0.0079 0.5263 0.5263
Loa Loa (eye worm) PHD-finger family protein 0.0023 0.0351 0.0351
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0103 0.73 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.004 0.1851 0.2536
Onchocerca volvulus Huntingtin homolog 0.0134 1 0.5
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0309 0.5
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0309 0.5
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0103 0.73 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0103 0.73 1
Onchocerca volvulus Huntingtin homolog 0.0134 1 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0067 0.4182 0.5729

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.1475 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) 8.9125 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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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