Detailed information for compound 1266135

Basic information

Technical information
  • TDR Targets ID: 1266135
  • Name: 2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-( furan-2-ylmethyl)acetamide
  • MW: 327.295 | Formula: C15H13N5O4
  • H donors: 1 H acceptors: 4 LogP: 1.64 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cn1nnc(n1)c1ccc2c(c1)OCO2)NCc1ccco1
  • InChi: 1S/C15H13N5O4/c21-14(16-7-11-2-1-5-22-11)8-20-18-15(17-19-20)10-3-4-12-13(6-10)24-9-23-12/h1-6H,7-9H2,(H,16,21)
  • InChiKey: JIIWCWFJGYMRQX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-(2-furylmethyl)acetamide
  • 2-[5-(1,3-benzodioxol-5-yl)-2-tetrazolyl]-N-(2-furylmethyl)acetamide
  • 2-[5-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrazol-2-yl]-N-(furan-2-ylmethyl)ethanamide
  • 2-(5-Benzo[1,3]dioxol-5-yl-tetrazol-2-yl)-N-furan-2-ylmethyl-acetamide
  • BAS 06910911
  • A3327/0141274
  • ZINC00111842
  • 2-[5-(1,3-benzodioxol-5-yl)-2H-tetrazol-2-yl]-N-(2-furylmethyl)acetamide
  • MLS000049283
  • SMR000075092

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Homo sapiens estrogen receptor 2 (ER beta) Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) hypothetical protein estrogen receptor 2 (ER beta) 495 aa 418 aa 25.8 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) acyl-CoA desaturase 0.0242 0.5342 1
Leishmania major fatty-acid desaturase, putative 0.0306 0.7134 0.8041
Trypanosoma cruzi fatty acid desaturase, putative 0.0242 0.5342 0.6081
Trypanosoma cruzi fatty acid desaturase, putative 0.0242 0.5342 0.6081
Brugia malayi Fatty acid desaturase family protein 0.0064 0.0354 0.0204
Loa Loa (eye worm) hypothetical protein 0.0064 0.0354 0.023
Leishmania major stearic acid desaturase, putative 0.0306 0.7134 0.8041
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.8785 1
Trypanosoma brucei fatty acid desaturase, putative 0.0306 0.7134 0.812
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.8785 1
Brugia malayi Delta5 fatty acid desaturase 0.0064 0.0354 0.0204
Echinococcus multilocularis tumor protein p63 0.0408 1 1
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0064 0.0354 0.0403
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.8785 1
Trypanosoma cruzi sphingolipid delta 4 desaturase, putative 0.0064 0.0354 0.0403
Trypanosoma cruzi fatty acid desaturase, putative 0.0064 0.0354 0.0403
Trypanosoma brucei delta-4 fatty acid desaturase 0.0064 0.0354 0.0403
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.3401 0.3871
Onchocerca volvulus 0.0064 0.0354 0.017
Brugia malayi Fatty acid desaturase family protein 0.0064 0.0354 0.0204
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.3401 0.3614
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.025 0.0026
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0064 0.0354 0.0403
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.8785 1
Loa Loa (eye worm) hypothetical protein 0.006 0.025 0.0026
Onchocerca volvulus 0.0306 0.7134 1
Schistosoma mansoni fatty acid desaturase 0.0064 0.0354 1
Mycobacterium ulcerans hypothetical protein 0.0192 0.3947 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0064 0.0354 0.0403
Trypanosoma cruzi fatty acid desaturase, putative 0.0306 0.7134 0.812
Loa Loa (eye worm) fatty acid desaturase 0.0064 0.0354 0.023
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.0314 0.0358
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.3947 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.3401 0.3871
Trypanosoma brucei cytochrome b5-dependent oleate desaturase 0.0064 0.0354 0.0403
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0064 0.0354 1
Trypanosoma brucei delta-6 fatty acid desaturase, putative 0.0064 0.0354 0.0403
Plasmodium falciparum stearoyl-CoA desaturase 0.0242 0.5342 0.5
Trypanosoma cruzi cytochrome b5-dependent oleate desaturase 0.0064 0.0354 0.0403
Trypanosoma brucei sphingolipid delta 4 desaturase, putative 0.0064 0.0354 0.0403
Brugia malayi acyl-CoA desaturase 0.0242 0.5342 1
Loa Loa (eye worm) FAT-3 protein 0.0064 0.0354 0.023
Onchocerca volvulus 0.0306 0.7134 1
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0242 0.5342 0.5
Loa Loa (eye worm) fatty acid desaturase 0.0064 0.0354 0.023

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.998048311 um PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)] ChEMBL. No reference
IC50 (binding) = 19.55596 um PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)] ChEMBL. No reference
Potency (functional) = 0.3162 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.1735 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] 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) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 50.1187 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: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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