Detailed information for compound 1433716

Basic information

Technical information
  • TDR Targets ID: 1433716
  • Name: 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[( 5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethano ne
  • MW: 310.395 | Formula: C12H14N4O2S2
  • H donors: 2 H acceptors: 4 LogP: 1.85 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1nnc(s1)SCC(=O)c1[nH]c(c(c1C)C(=O)C)C
  • InChi: 1S/C12H14N4O2S2/c1-5-9(7(3)17)6(2)14-10(5)8(18)4-19-12-16-15-11(13)20-12/h14H,4H2,1-3H3,(H2,13,15)
  • InChiKey: BHQWHBDVKCMGKG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]ethanone
  • 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-ethanoyl-3,5-dimethyl-1H-pyrrol-2-yl)ethanone
  • MLS000516384
  • SMR000342536
  • T0519-3403
  • ZINC06200322

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma mansoni lamin 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
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma mansoni lamin 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
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi 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
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.1094 0.4383
Brugia malayi cDNA sequence BC016226 0.0116 0.0682 1
Schistosoma mansoni d-amino acid oxidase 0.1393 1 1
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0051 0.0209 0.0835
Mycobacterium ulcerans thiamine biosynthesis oxidoreductase ThiO 0.0116 0.0682 0.0682
Onchocerca volvulus Putative fad oxidoreductase 0.0116 0.0682 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0072 0.0072
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0116 0.0682 1
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.0116 0.0682 0.273
Echinococcus granulosus lamin dm0 0.0033 0.0072 0.1055
Toxoplasma gondii hypothetical protein 0.0059 0.0264 0.3868
Brugia malayi dimethylglycine dehydrogenase, mitochondrial precursor, putative 0.0116 0.0682 1
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0116 0.0682 0.273
Schistosoma mansoni lamin 0.0033 0.0072 0.0072
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.2496 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.0682 0.0682
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.2496 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.0682 0.0682
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.029 0.1163
Onchocerca volvulus Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog 0.0116 0.0682 1
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0116 0.0682 0.273
Onchocerca volvulus Dimethylglycine dehydrogenase, mitochondrial homolog 0.0116 0.0682 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0068 0.0068
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Schistosoma mansoni glycerol-3-phosphate dehydrogenase 0.0116 0.0682 0.0682
Mycobacterium tuberculosis Possible thiamine biosynthesis oxidoreductase ThiO 0.0116 0.0682 0.0745
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.0209 0.0835
Loa Loa (eye worm) hypothetical protein 0.0116 0.0682 0.0682
Loa Loa (eye worm) glycerol-3-phosphate dehydrogenase 0.0116 0.0682 0.0682
Schistosoma mansoni ATP:guanidino kinase (Smc74) 0.0116 0.0682 0.0682
Echinococcus multilocularis musashi 0.0033 0.0072 0.1055
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0116 0.0682 0.273
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.1277 0.9153 1
Echinococcus granulosus glycerol 3 phosphate dehydrogenase 0.0116 0.0682 1
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0116 0.0682 0.0682
Echinococcus granulosus FAD dependent oxidoreductase domain containing protein 0.0116 0.0682 1
Echinococcus multilocularis glycerol 3 phosphate dehydrogenase 0.0116 0.0682 1
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.0116 0.0682 0.273
Loa Loa (eye worm) hypothetical protein 0.0033 0.0072 0.0072
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.1237 0.1351
Echinococcus multilocularis FAD dependent oxidoreductase domain containing protein 0.0116 0.0682 1
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.1393 1 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.2496 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.1094 0.4383
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0116 0.0682 0.273
Toxoplasma gondii FAD-dependent glycerol-3-phosphate dehydrogenase 0.0116 0.0682 1
Plasmodium vivax FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0116 0.0682 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0051 0.0209 0.0835
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0116 0.0682 0.273
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.0116 0.0682 0.273
Leishmania major hypothetical protein, conserved 0.0116 0.0682 0.273
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.0116 0.0682 0.273
Schistosoma mansoni fad oxidoreductase 0.0116 0.0682 0.0682
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0072 0.0072
Trichomonas vaginalis ap endonuclease, putative 0.0023 0 0.5
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.0116 0.0682 0.273
Schistosoma mansoni fad oxidoreductase 0.0116 0.0682 0.0682
Echinococcus granulosus intermediate filament protein 0.0033 0.0072 0.1055
Trichomonas vaginalis ap endonuclease, putative 0.0023 0 0.5
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0116 0.0682 0.273
Brugia malayi pyruvate dehydrogenase phosphatase regulatory subunit precursor 0.0116 0.0682 1
Entamoeba histolytica anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative 0.0116 0.0682 1
Mycobacterium ulcerans hypothetical protein 0.0192 0.1237 0.1237
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0072 0.1055
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.0116 0.0682 0.273
Schistosoma mansoni NAD dehydrogenase 0.0116 0.0682 0.0682
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0051 0.0209 0.0835
Brugia malayi RE18450p 0.0116 0.0682 1
Mycobacterium ulcerans glycerol-3-phosphate dehydrogenase GlpD2 0.0116 0.0682 0.0682
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.0116 0.0682 0.273
Schistosoma mansoni lamin 0.0033 0.0072 0.0072
Brugia malayi intermediate filament protein 0.0033 0.0072 0.1055
Echinococcus granulosus lamin 0.0033 0.0072 0.1055
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.0116 0.0682 1
Toxoplasma gondii hypothetical protein 0.0116 0.0682 1
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0116 0.0682 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.1094 0.4383
Schistosoma mansoni intermediate filament proteins 0.0033 0.0072 0.0072
Leishmania major hypothetical protein, conserved 0.0116 0.0682 0.273
Echinococcus multilocularis lamin dm0 0.0033 0.0072 0.1055
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.2496 1
Mycobacterium ulcerans D-amino acid oxidase Aao 0.1393 1 1
Chlamydia trachomatis D-amino acid dehydrogenase 0.0116 0.0682 0.5
Mycobacterium ulcerans glycerol-3-phosphate dehydrogenase 0.0116 0.0682 0.0682
Echinococcus multilocularis lamin 0.0033 0.0072 0.1055

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0032 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 2.8184 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.2753 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) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.9185 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) 28.1838 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 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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