Detailed information for compound 1312999

Basic information

Technical information
  • TDR Targets ID: 1312999
  • Name: N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-t hiadiazol-2-yl]-2-thiophen-2-ylacetamide
  • MW: 365.469 | Formula: C15H12FN3OS3
  • H donors: 1 H acceptors: 3 LogP: 3.63 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1cccs1)Nc1nnc(s1)SCc1ccc(cc1)F
  • InChi: 1S/C15H12FN3OS3/c16-11-5-3-10(4-6-11)9-22-15-19-18-14(23-15)17-13(20)8-12-2-1-7-21-12/h1-7H,8-9H2,(H,17,18,20)
  • InChiKey: KPCQUAGUQCYTKM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-thienyl)acetamide
  • N-[5-[(4-fluorophenyl)methylthio]-1,3,4-thiadiazol-2-yl]-2-(2-thienyl)acetamide
  • N-[5-[(4-fluorobenzyl)thio]-1,3,4-thiadiazol-2-yl]-2-(2-thienyl)acetamide
  • N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-yl-ethanamide
  • ZINC04088030
  • MLS000723115
  • SMR000236069
  • Oprea1_289762

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens pyruvate kinase, muscle Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium falciparum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium ulcerans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Babesia bovis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania major pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma cruzi pyruvate kinase 2, putative Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium tuberculosis Probable pyruvate kinase PykA Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania infantum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei gambiense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum ko:K00873 pyruvate kinase [EC2.7.1.40], putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Giardia lamblia Pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma brucei pyruvate kinase 1 Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi Pyruvate kinase, muscle isozyme Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium vivax pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Toxoplasma gondii pyruvate kinase PyK1 Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum Pyruvate kinase isozyme R, putative Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma brucei pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania mexicana pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium leprae Probable pyruvate kinase PykA Get druggable targets OG5_126685 All targets in OG5_126685
Theileria parva pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania donovani pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium yoelii pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Chlamydia trachomatis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania mexicana pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium berghei pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma congolense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania major pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Neospora caninum Pyruvate kinase (EC 2.7.1.40), related Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi Pyruvate kinase, M2 isozyme Get druggable targets OG5_126685 All targets in OG5_126685
Cryptosporidium parvum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Cryptosporidium hominis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase-PB Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Entamoeba histolytica pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma cruzi pyruvate kinase 2, putative Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma brucei gambiense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium knowlesi pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania infantum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus pyruvate kinase pyruvate kinase, muscle 605 aa 521 aa 34.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0012 0.0012 0.0012
Brugia malayi ecdysteroid receptor 0.0012 0.0012 0.0012
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.004 0.129 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0012 0.0012
Schistosoma mansoni ceramide glucosyltransferase 0.0232 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0012 0.0012
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0939 0.0939
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0012 0.0012
Onchocerca volvulus 0.0033 0.0939 0.0928
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0016 0.0172 0.016
Echinococcus multilocularis ceramide glucosyltransferase 0.0232 1 1
Toxoplasma gondii pyruvate kinase PyK1 0.004 0.129 1
Brugia malayi nuclear hormone receptor 0.0012 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.0012 0.0012 0.0012
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0012 0.0012
Echinococcus multilocularis pyruvate kinase 0.004 0.129 0.128
Echinococcus granulosus intermediate filament protein 0.0033 0.0939 0.0928
Loa Loa (eye worm) hypothetical protein 0.0012 0.0012 0.0012
Trypanosoma cruzi pyruvate kinase 2, putative 0.004 0.129 1
Giardia lamblia Ceramide glucosyltransferase 0.0105 0.4236 1
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.0232 1 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0735 0.0735
Schistosoma mansoni pyruvate kinase 0.004 0.129 0.128
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0939 0.0939
Schistosoma mansoni lamin 0.0033 0.0939 0.0928
Echinococcus granulosus pyruvate kinase 0.0021 0.0398 0.0386
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0012 0.0012
Entamoeba histolytica pyruvate kinase, putative 0.0028 0.0735 0.5
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0251 0.0251
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0012 0.0012
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.129 0.128
Brugia malayi Pyruvate kinase, M2 isozyme 0.004 0.129 0.129
Loa Loa (eye worm) hypothetical protein 0.0012 0.0012 0.0012
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0012 0.0012
Chlamydia trachomatis pyruvate kinase 0.004 0.129 0.5
Schistosoma mansoni intermediate filament proteins 0.0033 0.0939 0.0928
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0012 0.0012
Brugia malayi nuclear receptor NHR-88 0.0012 0.0012 0.0012
Echinococcus multilocularis pyruvate kinase 0.0032 0.0904 0.0893
Plasmodium vivax pyruvate kinase, putative 0.004 0.129 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0145 0.0145
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0012 0.0012
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0012 0.0012
Echinococcus granulosus pyruvate kinase 0.0021 0.0398 0.0386
Echinococcus multilocularis musashi 0.0033 0.0939 0.0928
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0012 0.0012
Echinococcus multilocularis pyruvate kinase 0.0021 0.0398 0.0386
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.0033 0.0939 0.0939
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0016 0.0172 0.016
Loa Loa (eye worm) pyruvate kinase 0.004 0.129 0.129
Loa Loa (eye worm) pyruvate kinase 0.004 0.129 0.129
Trichomonas vaginalis pyruvate kinase, putative 0.004 0.129 0.5
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0251 0.0251
Echinococcus granulosus ceramide glucosyltransferase 0.0232 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0012 0.0012
Brugia malayi Pyruvate kinase, alpha/beta domain containing protein 0.0012 0.0011 0.0011
Echinococcus multilocularis lamin 0.0033 0.0939 0.0928
Schistosoma mansoni pyruvate kinase 0.004 0.129 0.128
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0012 0.0012
Mycobacterium leprae Probable pyruvate kinase PykA 0.004 0.129 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.0912 0.0912
Loa Loa (eye worm) hypothetical protein 0.0012 0.0012 0.0012
Brugia malayi intermediate filament protein 0.0033 0.0939 0.0939
Leishmania major pyruvate kinase 0.004 0.129 1
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0012 0.0012
Echinococcus granulosus pyruvate kinase 0.004 0.129 0.128
Loa Loa (eye worm) pyruvate kinase 0.004 0.129 0.129
Loa Loa (eye worm) hypothetical protein 0.0012 0.0012 0.0012
Trypanosoma cruzi pyruvate kinase 2, putative 0.004 0.129 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0939 0.0939
Schistosoma mansoni ceramide glucosyltransferase 0.0232 1 1
Schistosoma mansoni pyruvate kinase 0.0021 0.0398 0.0386
Loa Loa (eye worm) pyruvate kinase-PB 0.0028 0.0735 0.0735
Plasmodium falciparum pyruvate kinase 0.004 0.129 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0012 0.0012
Trypanosoma brucei pyruvate kinase 1 0.004 0.129 1
Brugia malayi Pyruvate kinase, muscle isozyme 0.004 0.129 0.129
Echinococcus multilocularis lamin dm0 0.0033 0.0939 0.0928
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0012 0.0012
Echinococcus granulosus pyruvate kinase 0.0021 0.0398 0.0386
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0012 0.0012
Trichomonas vaginalis pyruvate kinase, putative 0.004 0.129 0.5
Echinococcus multilocularis pyruvate kinase 0.004 0.129 0.128
Leishmania major pyruvate kinase 0.004 0.129 1
Onchocerca volvulus 0.0033 0.0939 0.0928
Mycobacterium ulcerans pyruvate kinase 0.004 0.129 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0012 0.0012
Trypanosoma brucei pyruvate kinase 1, putative 0.004 0.129 1
Echinococcus multilocularis pyruvate kinase 0.0021 0.0398 0.0386
Loa Loa (eye worm) hypothetical protein 0.004 0.129 0.129
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.129 0.128
Loa Loa (eye worm) hypothetical protein 0.0016 0.0172 0.0172
Brugia malayi steroid hormone receptor 0.0012 0.0012 0.0012
Echinococcus multilocularis pyruvate kinase 0.0021 0.0398 0.0386
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0012 0.0012
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0012 0.0012
Echinococcus granulosus lamin 0.0033 0.0939 0.0928
Loa Loa (eye worm) hypothetical protein 0.0012 0.0012 0.0012
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0012 0.0012
Echinococcus granulosus lamin dm0 0.0033 0.0939 0.0928
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0012 0.0012
Loa Loa (eye worm) ceramide glucosyltransferase 0.0232 1 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0145 0.0145
Loa Loa (eye worm) hypothetical protein 0.0012 0.0012 0.0012
Schistosoma mansoni lamin 0.0033 0.0939 0.0928
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0012 0.0012
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.129 0.128
Giardia lamblia Pyruvate kinase 0.004 0.129 0.2325
Echinococcus granulosus pyruvate kinase 0.004 0.129 0.128

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.9953 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.9953 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.9953 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] ChEMBL. No reference
Potency (functional) = 7.0795 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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