Detailed information for compound 1302190

Basic information

Technical information
  • TDR Targets ID: 1302190
  • Name: N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-3 -fluorobenzamide
  • MW: 295.333 | Formula: C13H14FN3O2S
  • H donors: 1 H acceptors: 3 LogP: 2.15 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOCCc1nnc(s1)NC(=O)c1cccc(c1)F
  • InChi: 1S/C13H14FN3O2S/c1-2-19-7-6-11-16-17-13(20-11)15-12(18)9-4-3-5-10(14)8-9/h3-5,8H,2,6-7H2,1H3,(H,15,17,18)
  • InChiKey: LGWLBJLLHABTAJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-3-fluoro-benzamide
  • ZINC04295481
  • MLS000041174
  • SMR000046896

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glutaminase 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
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi PAB1-binding protein , putative 0.0076 0.0462 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0187 0.3654 0.5
Loa Loa (eye worm) hypothetical protein 0.0112 0.1502 0.1777
Schistosoma mansoni hypothetical protein 0.0112 0.1502 0.1935
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0112 0.1502 0.1427
Trichomonas vaginalis glutaminase, putative 0.033 0.7763 1
Leishmania major hypothetical protein, conserved 0.0076 0.0462 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0076 0.0462 1
Echinococcus granulosus GPCR family 2 0.0112 0.1502 0.1427
Brugia malayi glutaminase DH11.1 0.033 0.7763 0.9175
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0187 0.3654 0.4322
Plasmodium vivax ataxin-2 like protein, putative 0.0076 0.0462 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0076 0.0462 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0239 0.5149 0.6092
Schistosoma mansoni hypothetical protein 0.0112 0.1502 0.1935
Toxoplasma gondii LsmAD domain-containing protein 0.0076 0.0462 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0112 0.1502 0.1427
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0187 0.3654 0.5
Brugia malayi MH2 domain containing protein 0.0239 0.5149 0.6051
Loa Loa (eye worm) glutaminase 0.033 0.7763 0.9184
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0187 0.3654 0.4263
Loa Loa (eye worm) hypothetical protein 0.0242 0.5236 0.6194
Schistosoma mansoni hypothetical protein 0.0242 0.5236 0.6745
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0187 0.3654 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0112 0.1502 0.1427
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0354 0.8453 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0112 0.1502 0.1427
Plasmodium falciparum ataxin-2 like protein, putative 0.0076 0.0462 1
Echinococcus multilocularis GPCR, family 2 0.0112 0.1502 0.1427
Mycobacterium ulcerans glutaminase 0.033 0.7763 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0112 0.1502 0.1777
Brugia malayi hypothetical protein 0.0076 0.0462 0.0448
Loa Loa (eye worm) isocitrate dehydrogenase 0.0063 0.0087 0.0103
Schistosoma mansoni hypothetical protein 0.0112 0.1502 0.1935
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0129 0.1999 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0063 0.0087 0.0113
Loa Loa (eye worm) hypothetical protein 0.0076 0.0462 0.0547
Loa Loa (eye worm) glutaminase 2 0.033 0.7763 0.9184
Brugia malayi Calcitonin receptor-like protein seb-1 0.0354 0.8453 1
Onchocerca volvulus 0.0187 0.3654 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0354 0.8453 1
Brugia malayi Latrophilin receptor protein 2 0.0112 0.1502 0.1691
Loa Loa (eye worm) transcription factor SMAD2 0.0239 0.5149 0.6092
Loa Loa (eye worm) hypothetical protein 0.0354 0.8453 1
Trypanosoma brucei PAB1-binding protein , putative 0.0076 0.0462 1
Schistosoma mansoni hypothetical protein 0.0112 0.1502 0.1935
Echinococcus multilocularis tumor protein p63 0.0408 1 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0112 0.1502 0.1691
Brugia malayi latrophilin 2 splice variant baaae 0.0242 0.5236 0.6154
Schistosoma mansoni glutaminase 0.033 0.7763 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.5131 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) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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) 14.1254 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of Nrf2 Activators. (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) 20.5962 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) 23.1093 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) 26.6795 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) 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
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
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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