Detailed information for compound 1290101

Basic information

Technical information
  • TDR Targets ID: 1290101
  • Name: 4-[1-(4-bromophenyl)tetrazol-5-yl]sulfonylbut anenitrile
  • MW: 356.198 | Formula: C11H10BrN5O2S
  • H donors: 1 H acceptors: 6 LogP: 1.78 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCCC[S+](=O)(c1nnnn1c1ccc(cc1)Br)[O-]
  • InChi: 1S/C11H10BrN5O2S/c12-9-3-5-10(6-4-9)17-11(14-15-16-17)20(18,19)8-2-1-7-13/h3-6H,1-2,8H2
  • InChiKey: BNVJHVPMWNFLMC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[1-(4-bromophenyl)-5-tetrazolyl]sulfonyl]butanenitrile
  • 4-[1-(4-bromophenyl)tetrazol-5-yl]sulfonylbutyronitrile
  • 4-[[1-(4-bromophenyl)-1,2,3,4-tetrazol-5-yl]sulfonyl]butanenitrile
  • CMLDBU00003887

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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 braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein 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
Candida albicans 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
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 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
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major 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
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans 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
Toxoplasma gondii aldehyde dehydrogenase 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
Mycobacterium ulcerans aldehyde dehydrogenase 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 aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative 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
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
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0158 0.6431 0.5
Brugia malayi Latrophilin receptor protein 2 0.0033 0.0481 0.0481
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2415 0.3755
Loa Loa (eye worm) hypothetical protein 0.0103 0.3822 0.3715
Schistosoma mansoni hypothetical protein 0.0033 0.0481 0.0481
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0158 0.6431 1
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.017 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0103 0.3822 0.3715
Schistosoma mansoni hypothetical protein 0.0033 0.0481 0.0481
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2415 0.3755
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0033 0.0481 0.0481
Loa Loa (eye worm) hypothetical protein 0.0033 0.0481 0.0316
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.2415 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.0481 0.0316
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.2415 0.2415
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.017 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.017 0.5
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0158 0.6431 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.2415 0.2415
Schistosoma mansoni hypothetical protein 0.0033 0.0481 0.0481
Schistosoma mansoni hypothetical protein 0.007 0.2275 0.2275
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.2415 0.2415
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.2275 0.2275
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0103 0.3822 0.3822
Echinococcus granulosus GPCR family 2 0.0033 0.0481 0.0481
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0033 0.0481 0.0481
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0158 0.6431 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2415 0.3755
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.2415 0.3755
Schistosoma mansoni hypothetical protein 0.0033 0.0481 0.0481
Echinococcus multilocularis GPCR, family 2 0.0033 0.0481 0.0481
Mycobacterium tuberculosis Probable aminotransferase 0.0158 0.6431 1
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.017 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.2415 0.2415
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.0481 0.0481
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0033 0.0481 0.0481
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.017 0.0706
Brugia malayi Calcitonin receptor-like protein seb-1 0.0103 0.3822 0.3822
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.017 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.2415 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0033 0.0481 0.0481
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.017 0.5
Brugia malayi hypothetical protein 0.0026 0.017 0.017
Mycobacterium ulcerans hypothetical protein 0.0158 0.6431 1
Loa Loa (eye worm) hypothetical protein 0.007 0.2275 0.2142

Activities

Activity type Activity value Assay description Source 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) 44.6684 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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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