Detailed information for compound 1276926

Basic information

Technical information
  • TDR Targets ID: 1276926
  • Name: 3-(4-fluorophenyl)-1-[1-[[1-(furan-2-ylmethyl )tetrazol-5-yl]methyl]piperidin-4-yl]urea
  • MW: 399.422 | Formula: C19H22FN7O2
  • H donors: 2 H acceptors: 4 LogP: 1.49 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)F)NC1CCN(CC1)Cc1nnnn1Cc1ccco1
  • InChi: 1S/C19H22FN7O2/c20-14-3-5-15(6-4-14)21-19(28)22-16-7-9-26(10-8-16)13-18-23-24-25-27(18)12-17-2-1-11-29-17/h1-6,11,16H,7-10,12-13H2,(H2,21,22,28)
  • InChiKey: DPICCLBQOGNHAX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(4-fluorophenyl)-1-[1-[[1-(2-furylmethyl)tetrazol-5-yl]methyl]-4-piperidyl]urea
  • 3-(4-fluorophenyl)-1-[1-[[1-(2-furylmethyl)-5-tetrazolyl]methyl]-4-piperidinyl]urea
  • 3-(4-fluorophenyl)-1-[1-[[1-(furan-2-ylmethyl)-1,2,3,4-tetrazol-5-yl]methyl]piperidin-4-yl]urea
  • ASN 06469799
  • 1-(4-Fluoro-phenyl)-3-[1-(1-furan-2-ylmethyl-1H-tetrazol-5-ylmethyl)-piperidin-4-yl]-urea
  • MLS000034175
  • SMR000006754

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I 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
Candida albicans 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
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni 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
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA Get druggable targets OG5_128068 All targets in OG5_128068
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
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 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
Schistosoma japonicum Retinal dehydrogenase 1, 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
Mycobacterium tuberculosis Probable aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
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 second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Trichomonas vaginalis acetylornithine aminotransferase, putative Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA Get druggable targets OG5_128068 All targets in OG5_128068
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria Get druggable targets OG5_128068 All targets in OG5_128068
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Candida albicans second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans Mitochondrial 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 mexicana aldehyde dehydrogenase, mitochondrial precursor 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
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein 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
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_128068 All targets in OG5_128068
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
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 %
Mycobacterium leprae Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 437 aa 397 aa 28.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0184 0.3653 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.1398 0.2999
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0874 0.0805
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0184 0.3653 0.6812
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.04 0.5
Trichomonas vaginalis glutaminase, putative 0.0266 0.5334 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0874 0.0805
Echinococcus multilocularis Aminotransferase class III 0.0026 0.0432 0.036
Mycobacterium ulcerans glutaminase 0.0266 0.5334 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1403 0.1403
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0026 0.0432 0.0608
Echinococcus granulosus cpg binding protein 0.0037 0.0648 0.0578
Schistosoma mansoni cpg binding protein 0.0037 0.0648 0.0648
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.1398 1
Schistosoma mansoni cpg binding protein 0.0035 0.0608 0.0608
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0118 0.0044
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0608 0.0939
Schistosoma mansoni glutaminase 0.0266 0.5334 0.5334
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.0123 0.0049
Loa Loa (eye worm) glutaminase 2 0.0266 0.5334 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0026 0.0432 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.1398 1
Brugia malayi glutaminase DH11.1 0.0266 0.5334 1
Mycobacterium tuberculosis Probable aminotransferase 0.0184 0.3653 1
Echinococcus multilocularis ornithine aminotransferase 0.0026 0.0432 0.036
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.04 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.1242 0.8439
Schistosoma mansoni hypothetical protein 0.0011 0.0123 0.0123
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1398 0.1398
Echinococcus multilocularis cpg binding protein 0.0037 0.0648 0.0578
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.04 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0074 0.0074
Schistosoma mansoni hypothetical protein 0.0494 1 1
Onchocerca volvulus 0.0035 0.0608 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.0648 0.0648
Brugia malayi hypothetical protein 0.0016 0.0222 0.0205
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0874 0.0874
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0874 0.0805
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1398 0.197
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0026 0.0432 0.0325
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0874 0.0874
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.1398 0.1333
Brugia malayi CXXC zinc finger family protein 0.0035 0.0608 0.0944
Loa Loa (eye worm) glutaminase 0.0266 0.5334 1
Echinococcus multilocularis ornithine aminotransferase 0.0026 0.0432 0.036
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0118 0.0044
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0874 0.145
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1398 0.1398
Echinococcus multilocularis dnaJ subfamily B 0.0494 1 1
Plasmodium falciparum ornithine aminotransferase 0.0026 0.0432 1
Plasmodium vivax ornithine aminotransferase, putative 0.0026 0.0432 1
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0026 0.0432 0.5
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0123 0.0049
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0026 0.0432 0.0432
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0874 0.0805
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1398 0.197
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1398 0.197
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0874 0.0874
Loa Loa (eye worm) hypothetical protein 0.0025 0.04 0.054
Echinococcus granulosus Aminotransferase class III 0.0026 0.0432 0.036
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0184 0.3653 0.657
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0874 0.1454
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.1398 0.1333
Echinococcus granulosus ornithine aminotransferase 0.0026 0.0432 0.036
Mycobacterium ulcerans hypothetical protein 0.0184 0.3653 0.657
Brugia malayi hypothetical protein 0.0025 0.04 0.0545
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0184 0.3653 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) 3.58 uM PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 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) 18.3489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 89.1251 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) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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