Detailed information for compound 101094

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 196.085 | Formula: C6H14BrNO
  • H donors: 0 H acceptors: 0 LogP: 1.41 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1OC[N+](C1)(C)C.[Br-]
  • InChi: 1S/C6H14NO.BrH/c1-6-4-7(2,3)5-8-6;/h6H,4-5H2,1-3H3;1H/q+1;/p-1
  • InChiKey: PYECDIAKBSRXKX-UHFFFAOYSA-M  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trichomonas vaginalis D-aminoacylase, putative 0.0077 0.0474 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0114 0.0819 0.2364
Onchocerca volvulus 0.0114 0.0819 0.655
Loa Loa (eye worm) hypothetical protein 0.0053 0.0246 0.071
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0077 0.0474 0.1082
Loa Loa (eye worm) beta-lactamase 0.0077 0.0474 0.1368
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0058 0.0295 0.0071
Loa Loa (eye worm) hypothetical protein 0.0129 0.0967 0.2792
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0055 0.0265 0.0041
Echinococcus multilocularis tumor protein p63 0.1088 1 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0077 0.0474 0.1082
Brugia malayi beta-lactamase family protein 0.0077 0.0474 0.1368
Loa Loa (eye worm) pigment dispersing factor receptor c 0.016 0.1255 0.3624
Schistosoma mansoni lamin 0.0114 0.0819 0.1831
Schistosoma mansoni transcription factor LCR-F1 0.0114 0.0825 0.1851
Echinococcus granulosus lamin 0.0114 0.0819 0.0606
Trichomonas vaginalis esterase, putative 0.0077 0.0474 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0051 0.0226 0.0652
Loa Loa (eye worm) hypothetical protein 0.0051 0.0226 0.0652
Echinococcus granulosus lamin dm0 0.0114 0.0819 0.0606
Echinococcus granulosus beta LACTamase domain containing family member 0.0077 0.0474 0.0254
Leishmania major hypothetical protein, conserved 0.0129 0.0967 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.016 0.1255 0.3624
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0077 0.0474 0.0766
Onchocerca volvulus 0.0077 0.0474 0.3791
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0058 0.0295 0.0071
Brugia malayi latrophilin 2 splice variant baaae 0.0109 0.0779 0.2248
Mycobacterium tuberculosis Probable hydrolase 0.0077 0.0474 0.1082
Echinococcus multilocularis tar DNA binding protein 0.0394 0.3463 0.3312
Brugia malayi cytoplasmic intermediate filament protein 0.0061 0.0322 0.093
Trichomonas vaginalis penicillin-binding protein, putative 0.0077 0.0474 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0129 0.0967 1
Loa Loa (eye worm) intermediate filament protein 0.0114 0.0819 0.2364
Loa Loa (eye worm) hypothetical protein 0.0055 0.0265 0.0766
Schistosoma mansoni hypothetical protein 0.0109 0.0779 0.1708
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0077 0.0474 0.1368
Loa Loa (eye worm) hypothetical protein 0.0111 0.0799 0.2307
Mycobacterium tuberculosis Probable lipase LipD 0.0077 0.0474 0.1082
Onchocerca volvulus 0.0077 0.0474 0.3791
Brugia malayi beta-lactamase 0.0077 0.0474 0.1368
Loa Loa (eye worm) hypothetical protein 0.0077 0.0474 0.1368
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0077 0.0474 1
Onchocerca volvulus 0.0114 0.0819 0.655
Brugia malayi beta-lactamase family protein 0.0077 0.0474 0.1368
Mycobacterium leprae Probable lipase LipE 0.0077 0.0474 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.0474 0.1368
Toxoplasma gondii LsmAD domain-containing protein 0.0129 0.0967 1
Brugia malayi hypothetical protein 0.0083 0.0535 0.1546
Entamoeba histolytica hypothetical protein 0.0114 0.0825 1
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0055 0.0265 0.0041
Entamoeba histolytica hypothetical protein 0.0114 0.0825 1
Brugia malayi RNA recognition motif domain containing protein 0.0394 0.3463 1
Brugia malayi TAR-binding protein 0.0394 0.3463 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0077 0.0474 0.1368
Brugia malayi hypothetical protein 0.0129 0.0967 0.2792
Mycobacterium tuberculosis Conserved protein 0.0077 0.0474 0.1082
Brugia malayi Latrophilin receptor protein 2 0.0051 0.0226 0.0652
Loa Loa (eye worm) hypothetical protein 0.016 0.1255 0.3624
Trichomonas vaginalis D-aminoacylase, putative 0.0077 0.0474 0.5
Echinococcus granulosus intermediate filament protein 0.0114 0.0819 0.0606
Schistosoma mansoni tar DNA-binding protein 0.0394 0.3463 1
Brugia malayi MH2 domain containing protein 0.026 0.2199 0.6349
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0114 0.0825 0.0613
Echinococcus multilocularis musashi 0.0114 0.0819 0.0606
Schistosoma mansoni lamin 0.0114 0.0819 0.1831
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0077 0.0474 0.0766
Mycobacterium ulcerans esterase/lipase LipP 0.0077 0.0474 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.0474 0.1368
Mycobacterium ulcerans beta-lactamase 0.0077 0.0474 1
Loa Loa (eye worm) RNA binding protein 0.0394 0.3463 1
Schistosoma mansoni tar DNA-binding protein 0.0394 0.3463 1
Mycobacterium ulcerans hypothetical protein 0.0077 0.0474 1
Mycobacterium tuberculosis Conserved protein 0.0077 0.0474 0.1082
Entamoeba histolytica hypothetical protein 0.0114 0.0825 1
Schistosoma mansoni tar DNA-binding protein 0.0394 0.3463 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0129 0.0967 1
Loa Loa (eye worm) TAR-binding protein 0.0394 0.3463 1
Echinococcus multilocularis lamin dm0 0.0114 0.0819 0.0606
Loa Loa (eye worm) transcription factor SMAD2 0.026 0.2199 0.6349
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0061 0.0322 0.093
Onchocerca volvulus 0.0077 0.0474 0.3791
Plasmodium vivax ataxin-2 like protein, putative 0.0129 0.0967 1
Onchocerca volvulus 0.0159 0.125 1
Schistosoma mansoni hypothetical protein 0.0114 0.0825 0.1851
Entamoeba histolytica hypothetical protein 0.0114 0.0825 1
Mycobacterium tuberculosis Conserved protein 0.0077 0.0474 0.1082
Loa Loa (eye worm) hypothetical protein 0.0109 0.0779 0.2248
Mycobacterium tuberculosis Probable esterase LipL 0.0077 0.0474 0.1082
Plasmodium falciparum ataxin-2 like protein, putative 0.0129 0.0967 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.0246 0.071
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0114 0.0825 0.0613
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0051 0.0226 0.0652
Mycobacterium ulcerans lipase LipD 0.0077 0.0474 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.0474 0.1368
Schistosoma mansoni hypothetical protein 0.0058 0.0295 0.0215
Trichomonas vaginalis D-aminoacylase, putative 0.0077 0.0474 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0114 0.0819 0.2364
Echinococcus granulosus tar DNA binding protein 0.0394 0.3463 0.3312
Loa Loa (eye worm) hypothetical protein 0.0077 0.0474 0.1368
Loa Loa (eye worm) MH2 domain-containing protein 0.026 0.2199 0.6349
Loa Loa (eye worm) hypothetical protein 0.0077 0.0474 0.1368
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0077 0.0474 0.1082
Trypanosoma cruzi PAB1-binding protein , putative 0.0129 0.0967 1
Loa Loa (eye worm) hypothetical protein 0.0159 0.125 0.3609
Schistosoma mansoni cellular tumor antigen P53 0.0159 0.125 0.3163
Brugia malayi hypothetical protein 0.0114 0.0825 0.2382
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0394 0.3463 1
Mycobacterium tuberculosis Probable lipase LipE 0.0077 0.0474 0.1082
Trichomonas vaginalis penicillin-binding protein, putative 0.0077 0.0474 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.016 0.1255 0.3624
Schistosoma mansoni tar DNA-binding protein 0.0394 0.3463 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0129 0.0967 0.5
Brugia malayi intermediate filament protein 0.0114 0.0819 0.2364
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0491 0.4377 1
Schistosoma mansoni tar DNA-binding protein 0.0394 0.3463 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.0819 0.2364
Mycobacterium leprae conserved hypothetical protein 0.0077 0.0474 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0077 0.0474 0.0254
Brugia malayi RNA binding protein 0.0394 0.3463 1
Leishmania major hypothetical protein, conserved 0.0077 0.0474 0.49
Schistosoma mansoni intermediate filament proteins 0.0114 0.0819 0.1831
Echinococcus multilocularis lamin 0.0114 0.0819 0.0606

Activities

Activity type Activity value Assay description Source Reference
Concentration (functional) = 0.0001 M Concentration that exerts maximum contractile response, in isolated guinea pig ileum preparations, equivalent to that elicited by the concentrations of acetylcholine. ChEMBL. 2066974
IC50 (functional) = 200 uM Concentration required to inhibit 50% of the transport of [3H]-choline into synaptosomes, using rat hippocampal synaptosomes. ChEMBL. 2066974
Relative potency (functional) = 2 Relative potency with respect to choline in isolated guinea pig ileum preparations. ChEMBL. 2066974

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.