Detailed information for compound 1459471

Basic information

Technical information
  • TDR Targets ID: 1459471
  • Name: 2-(1-methyltetrazol-5-yl)sulfanyl-N-(3-nitrop henyl)acetamide
  • MW: 294.29 | Formula: C10H10N6O3S
  • H donors: 1 H acceptors: 6 LogP: 1.14 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cccc(c1)[N+](=O)[O-])CSc1nnnn1C
  • InChi: 1S/C10H10N6O3S/c1-15-10(12-13-14-15)20-6-9(17)11-7-3-2-4-8(5-7)16(18)19/h2-5H,6H2,1H3,(H,11,17)
  • InChiKey: JWSRARLTSZLKKX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(1-methyl-5-tetrazolyl)thio]-N-(3-nitrophenyl)acetamide
  • 2-[(1-methyltetrazol-5-yl)thio]-N-(3-nitrophenyl)acetamide
  • 2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-(3-nitrophenyl)ethanamide
  • MLS000710399
  • SMR000280166
  • ZINC00058446
  • 2-(1-Methyl-1H-tetrazol-5-ylsulfanyl)-N-(3-nitro-phenyl)-acetamide
  • BAS 00728791
  • A0171/0007677

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor 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) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0267 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.4577 0.4238
Entamoeba histolytica hypothetical protein 0.0043 0.0589 0.5
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0424 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3081 0.2892
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0267 0.5
Echinococcus multilocularis geminin 0.0205 0.4577 1
Echinococcus multilocularis muscleblind protein 1 0.018 0.3978 0.8496
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0424 1 1
Entamoeba histolytica hypothetical protein 0.0043 0.0589 0.5
Echinococcus granulosus geminin 0.0205 0.4577 1
Loa Loa (eye worm) ShTK domain-containing protein 0.0424 1 1
Echinococcus granulosus muscleblind protein 0.018 0.3978 0.8496
Loa Loa (eye worm) hypothetical protein 0.0424 1 1
Entamoeba histolytica hypothetical protein 0.0043 0.0589 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0589 0.5
Loa Loa (eye worm) ShTK domain-containing protein 0.0424 1 1
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0424 1 1
Loa Loa (eye worm) hypothetical protein 0.0424 1 1
Schistosoma mansoni tyrosinase precursor 0.0424 1 1
Onchocerca volvulus 0.0424 1 0.5
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0424 1 1
Onchocerca volvulus 0.0424 1 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0267 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3081 0.2892
Onchocerca volvulus 0.0424 1 0.5
Brugia malayi Common central domain of tyrosinase family protein 0.0424 1 1
Leishmania major hypothetical protein, conserved 0.003 0.0267 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0267 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.4577 0.4238
Loa Loa (eye worm) tyrosinase 1 0.0424 1 1
Brugia malayi Muscleblind-like protein 0.018 0.3978 0.3978
Brugia malayi hypothetical protein 0.0043 0.0589 0.0589
Onchocerca volvulus 0.0424 1 0.5
Brugia malayi hypothetical protein 0.003 0.0267 0.0267
Echinococcus multilocularis muscleblind protein 0.018 0.3978 0.8496
Brugia malayi MH2 domain containing protein 0.0144 0.3081 0.3081
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0267 0.5
Loa Loa (eye worm) hypothetical protein 0.018 0.3978 0.3812
Schistosoma mansoni tyrosinase precursor 0.0424 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0267 0.5
Loa Loa (eye worm) hypothetical protein 0.018 0.3978 0.3812
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0267 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3162 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 0.4467 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.4611 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 7.0795 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) 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) = 44.6684 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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