Detailed information for compound 1415401

Basic information

Technical information
  • TDR Targets ID: 1415401
  • Name: 1-(4-fluorophenyl)-2-[1-(2-methoxyethyl)tetra zol-5-yl]sulfanylethanone
  • MW: 296.321 | Formula: C12H13FN4O2S
  • H donors: 0 H acceptors: 4 LogP: 1.71 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCn1nnnc1SCC(=O)c1ccc(cc1)F
  • InChi: 1S/C12H13FN4O2S/c1-19-7-6-17-12(14-15-16-17)20-8-11(18)9-2-4-10(13)5-3-9/h2-5H,6-8H2,1H3
  • InChiKey: SLQLASNGYVBXJO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(4-fluorophenyl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanyl-ethanone
  • 1-(4-fluorophenyl)-2-[[1-(2-methoxyethyl)-5-tetrazolyl]thio]ethanone
  • 1-(4-fluorophenyl)-2-[[1-(2-methoxyethyl)tetrazol-5-yl]thio]ethanone
  • 1-(4-fluorophenyl)-2-[[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]sulfanyl]ethanone
  • 1-(4-Fluoro-phenyl)-2-[1-(2-methoxy-ethyl)-1H-tetrazol-5-ylsulfanyl]-ethanone
  • MLS000074814
  • SMR000005441
  • ASN 05683372
  • ZINC04356405

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Toxoplasma gondii isocitrate dehydrogenase 0.005 0.1745 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.021 0.9838 0.9831
Schistosoma mansoni hypothetical protein 0.0067 0.262 0.1081
Loa Loa (eye worm) hypothetical protein 0.0067 0.262 0.2283
Echinococcus multilocularis GPCR, family 2 0.0067 0.262 0.1081
Schistosoma mansoni tar DNA-binding protein 0.021 0.9838 1
Echinococcus multilocularis tar DNA binding protein 0.021 0.9838 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0067 0.262 0.1081
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.005 0.1745 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0067 0.262 0.2283
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.005 0.1745 1
Loa Loa (eye worm) hypothetical protein 0.0146 0.6584 0.6428
Toxoplasma gondii isocitrate dehydrogenase 0.005 0.1745 1
Brugia malayi TAR-binding protein 0.021 0.9838 0.9838
Brugia malayi Latrophilin receptor protein 2 0.0067 0.262 0.262
Echinococcus granulosus tar DNA binding protein 0.021 0.9838 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0067 0.262 0.1081
Loa Loa (eye worm) MH2 domain-containing protein 0.0143 0.6449 0.6287
Loa Loa (eye worm) transcription factor SMAD2 0.0143 0.6449 0.6287
Schistosoma mansoni hypothetical protein 0.0067 0.262 0.1081
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.005 0.1745 1
Loa Loa (eye worm) TAR-binding protein 0.021 0.9838 0.9831
Schistosoma mansoni hypothetical protein 0.0067 0.262 0.1081
Brugia malayi hypothetical protein 0.0024 0.0437 0.0437
Loa Loa (eye worm) hypothetical protein 0.0213 1 1
Echinococcus granulosus GPCR family 2 0.0067 0.262 0.1081
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0067 0.262 0.262
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0067 0.262 0.1081
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0213 1 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.005 0.1745 0.5
Loa Loa (eye worm) RNA binding protein 0.021 0.9838 0.9831
Brugia malayi Calcitonin receptor-like protein seb-1 0.0213 1 1
Schistosoma mansoni tar DNA-binding protein 0.021 0.9838 1
Brugia malayi latrophilin 2 splice variant baaae 0.0146 0.6584 0.6584
Brugia malayi RNA recognition motif domain containing protein 0.021 0.9838 0.9838
Brugia malayi MH2 domain containing protein 0.0143 0.6449 0.6449
Brugia malayi Isocitrate dehydrogenase 0.005 0.1745 0.1745
Schistosoma mansoni hypothetical protein 0.0146 0.6584 0.5979
Brugia malayi RNA binding protein 0.021 0.9838 0.9838
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.005 0.1745 1
Brugia malayi isocitrate dehydrogenase 0.005 0.1745 0.1745
Loa Loa (eye worm) isocitrate dehydrogenase 0.005 0.1745 0.1368
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.005 0.1745 1
Schistosoma mansoni tar DNA-binding protein 0.021 0.9838 1
Schistosoma mansoni tar DNA-binding protein 0.021 0.9838 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0067 0.262 0.1081
Trypanosoma brucei isocitrate dehydrogenase, putative 0.005 0.1745 1
Schistosoma mansoni hypothetical protein 0.0067 0.262 0.1081
Schistosoma mansoni tar DNA-binding protein 0.021 0.9838 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.005 0.1745 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 18.526 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 70.7946 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 112.2018 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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