Detailed information for compound 1295499

Basic information

Technical information
  • TDR Targets ID: 1295499
  • Name: N-[3-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl ]sulfanyltetrazol-1-yl]phenyl]propanamide
  • MW: 386.428 | Formula: C17H18N6O3S
  • H donors: 2 H acceptors: 5 LogP: 1.66 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(=O)Nc1cccc(c1)n1nnnc1SCC(=O)NCc1ccco1
  • InChi: 1S/C17H18N6O3S/c1-2-15(24)19-12-5-3-6-13(9-12)23-17(20-21-22-23)27-11-16(25)18-10-14-7-4-8-26-14/h3-9H,2,10-11H2,1H3,(H,18,25)(H,19,24)
  • InChiKey: HBSZGEOYDZSDDY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-[5-[2-(2-furylmethylamino)-2-oxo-ethyl]sulfanyltetrazol-1-yl]phenyl]propanamide
  • N-[3-[5-[[2-(2-furylmethylamino)-2-oxoethyl]thio]-1-tetrazolyl]phenyl]propanamide
  • N-[3-[5-[[2-(2-furylmethylamino)-2-keto-ethyl]thio]tetrazol-1-yl]phenyl]propionamide
  • N-[3-[5-[2-(furan-2-ylmethylamino)-2-oxo-ethyl]sulfanyl-1,2,3,4-tetrazol-1-yl]phenyl]propanamide
  • ASN 05116058
  • ZINC01361341
  • MLS000030261
  • N-[3-(5-{[(Furan-2-ylmethyl)-carbamoyl]-methylsulfanyl}-tetrazol-1-yl)-phenyl]-propionamide
  • SMR000004187

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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 0.0043 0.1021 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0079 0.2378 1
Brugia malayi beta-lactamase 0.0043 0.1021 0.1156
Brugia malayi beta-lactamase family protein 0.0043 0.1021 0.1156
Schistosoma mansoni hypothetical protein 0.0043 0.102 0.4287
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0052 0.1337 0.0352
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.102 0.4287
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0079 0.2378 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0079 0.2378 1
Loa Loa (eye worm) transcription factor SMAD2 0.0247 0.8827 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0052 0.1337 0.562
Trichomonas vaginalis esterase, putative 0.0043 0.1021 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0079 0.2378 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1021 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.1021 0.1156
Plasmodium vivax hypothetical protein, conserved 0.0043 0.1021 0.315
Onchocerca volvulus 0.0043 0.1021 0.5
Onchocerca volvulus 0.0043 0.1021 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1021 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0052 0.1337 0.4744
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.2378 1
Entamoeba histolytica hypothetical protein 0.0043 0.102 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.1021 0.4292
Loa Loa (eye worm) hypothetical protein 0.0043 0.1021 0.1156
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0079 0.2378 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.2378 0.2694
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1021 0.4292
Leishmania major hypothetical protein, conserved 0.0043 0.1021 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.1382 0.1566
Echinococcus granulosus peptidase Clp S14 family 0.0052 0.1337 0.562
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1021 0.4292
Loa Loa (eye worm) beta-lactamase 0.0043 0.1021 0.1156
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.1382 0.1566
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.102 0.4287
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.2378 1
Schistosoma mansoni hypothetical protein 0.0036 0.0741 0.3115
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.1021 0.1156
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0079 0.2378 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.1021 0.5
Schistosoma mansoni peptidase Clp (S14 family) 0.0079 0.2378 1
Brugia malayi Probable ClpP-like protease 0.0079 0.2378 0.2694
Loa Loa (eye worm) hypothetical protein 0.0053 0.1382 0.1566
Loa Loa (eye worm) MH2 domain-containing protein 0.0247 0.8827 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0052 0.1337 0.0352
Mycobacterium leprae Probable lipase LipE 0.0043 0.1021 0.315
Entamoeba histolytica hypothetical protein 0.0043 0.102 0.5
Mycobacterium leprae conserved hypothetical protein 0.0043 0.1021 0.315
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0079 0.2378 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.1021 0.1156
Toxoplasma gondii ABC1 family protein 0.0043 0.1021 0.315
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.2378 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1021 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0741 0.0839
Loa Loa (eye worm) hypothetical protein 0.0043 0.1021 0.1156
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.2378 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.1021 0.1156
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0741 0.0839
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.1021 0.1156
Entamoeba histolytica hypothetical protein 0.0043 0.102 0.5
Onchocerca volvulus 0.0043 0.1021 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.1021 0.1156
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1021 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0079 0.2378 1
Brugia malayi hypothetical protein 0.0043 0.102 0.1155
Brugia malayi MH2 domain containing protein 0.0247 0.8827 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.1382 0.1566
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1021 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.1021 0.4292
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.102 0.4287
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0079 0.2378 1
Brugia malayi beta-lactamase family protein 0.0043 0.1021 0.1156
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1021 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.102 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.7783 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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) 15.8489 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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

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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