Detailed information for compound 1347266

Basic information

Technical information
  • TDR Targets ID: 1347266
  • Name: 2-[5-[4-methyl-2-(tetrazol-1-yl)phenyl]tetraz ol-2-yl]-N-(phenylmethyl)acetamide
  • MW: 375.387 | Formula: C18H17N9O
  • H donors: 1 H acceptors: 7 LogP: 2.39 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cn1nnc(n1)c1ccc(cc1n1cnnn1)C)NCc1ccccc1
  • InChi: 1S/C18H17N9O/c1-13-7-8-15(16(9-13)26-12-20-23-25-26)18-21-24-27(22-18)11-17(28)19-10-14-5-3-2-4-6-14/h2-9,12H,10-11H2,1H3,(H,19,28)
  • InChiKey: CACZXPFHTJWTPG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[5-[4-methyl-2-(1-tetrazolyl)phenyl]-2-tetrazolyl]-N-(phenylmethyl)acetamide
  • N-(benzyl)-2-[5-[4-methyl-2-(tetrazol-1-yl)phenyl]tetrazol-2-yl]acetamide
  • 2-[5-[4-methyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]-1,2,3,4-tetrazol-2-yl]-N-(phenylmethyl)ethanamide
  • ZINC01361499
  • MLS000073902
  • N-Benzyl-2-[5-(4-methyl-2-tetrazol-1-yl-phenyl)-tetrazol-2-yl]-acetamide
  • ASN 05117137
  • SMR000004195

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble 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
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial aldehyde dehydrogenase 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
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium ulcerans 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
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans aldehyde dehydrogenase 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 infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni aldehyde dehydrogenase 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
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum Aldehyde dehydrogenase, 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
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
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
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0659 0.0659
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0943 0.214
Mycobacterium leprae PROBABLE GAMMA-GLUTAMYL PHOSPHATE REDUCTASE PROTEIN PROA (GPR) (GLUTAMATE-5-SEMIALDEHYDE DEHYDROGENASE) (GLUTAMYL-GAMMA-SEMIALDE 0.0004 0 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0019 0.2164 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.9966 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.055 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.4408 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.055 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0019 0.2164 0.5
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0.2164 0.2171
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.2164 0.2171
Mycobacterium leprae PROBABLE ALDEHYDE DEHYDROGENASE (NAD+) DEPENDENT 0.0004 0 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.2164 0.2171
Trichomonas vaginalis helicase, putative 0.0008 0.055 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.9966 0.9966
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0019 0.2164 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.055 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.055 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.055 1
Mycobacterium leprae PROBABLE SUCCINATE-SEMIALDEHYDE DEHYDROGENASE [NADP+] DEPENDENT (SSDH) GABD 0.0004 0 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0004 0.0026 0.0474
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0659 0.0661
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0135 0.0135
Treponema pallidum gamma-glutamyl phosphate reductase 0.0004 0 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0963 0.0966
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.055 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.2164 0.4909
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.9966 0.9966
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.9966 1
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0659 0.0661
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0019 0.2164 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.2164 0.2164
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0963 0.2185
Schistosoma mansoni cpg binding protein 0.0037 0.4692 0.4692
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4408 1
Brugia malayi Isocitrate dehydrogenase 0.0019 0.2164 0.4909
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.055 1
Wolbachia endosymbiont of Brugia malayi bifunctional proline dehydrogenase/pyrroline-5-carboxylate dehydrogenase 0.0004 0 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.055 1
Entamoeba histolytica hypothetical protein 0.0004 0.0008 1
Schistosoma mansoni myst-related protein 0.0004 0.0008 0.0008
Schistosoma mansoni myst-related protein 0.0004 0.0008 0.0008
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.9966 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.9966 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.9966 1
Schistosoma mansoni cpg binding protein 0.0035 0.4408 0.4408
Brugia malayi isocitrate dehydrogenase 0.0019 0.2164 0.4909
Echinococcus granulosus cpg binding protein 0.0037 0.4692 0.4708
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.2164 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0963 0.0966
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.2164 0.2171
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.2164 0.2171
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.055 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.055 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.055 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0659 0.0661
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.2164 1
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0659 0.0661
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.055 1
Echinococcus multilocularis cpg binding protein 0.0037 0.4692 0.4708
Onchocerca volvulus 0.0035 0.4408 1
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0.2164 0.2171
Trichomonas vaginalis hypothetical protein 0.0004 0.0026 0.0474
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.2164 0.2171
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.055 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.2164 0.2171
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.2164 0.2171
Trichomonas vaginalis conserved hypothetical protein 0.0004 0.0026 0.0474
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.9966 1
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0.2164 0.2171
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.887 0.89
Schistosoma mansoni cpg binding protein 0.0037 0.4692 0.4692
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.9966 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.055 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.055 1
Giardia lamblia Alcohol dehydrogenase 0.0004 0 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.9966 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.055 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.055 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.4125 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 2.9362 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) = 10 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) 16.3601 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (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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