Detailed information for compound 1400555

Basic information

Technical information
  • TDR Targets ID: 1400555
  • Name: 2-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3 -yl)methylsulfanyl]pyrimidine
  • MW: 281.4 | Formula: C11H15N5S2
  • H donors: 0 H acceptors: 4 LogP: 1.82 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCSc1nnc(n1C)CSc1ncccn1
  • InChi: 1S/C11H15N5S2/c1-3-7-17-11-15-14-9(16(11)2)8-18-10-12-5-4-6-13-10/h4-6H,3,7-8H2,1-2H3
  • InChiKey: SYZCSARSSLSBBI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[4-methyl-5-(propylthio)-1,2,4-triazol-3-yl]methylthio]pyrimidine
  • SMR000323566
  • ZINC02706025
  • MLS000624266

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease 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
Brugia malayi exodeoxyribonuclease III family protein 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
Cryptosporidium parvum conserved hypothetical protein 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
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 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
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 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
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease 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
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein 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
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase 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
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease 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
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
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
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative 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
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0208 0.0033
Echinococcus multilocularis neuroligin 0.0023 0.0181 0.0008
Trichomonas vaginalis spcc417.12 protein, putative 0.0023 0.0181 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0135 0.409 0.5277
Echinococcus granulosus muscleblind protein 0.0149 0.4561 0.5747
Echinococcus multilocularis para nitrobenzyl esterase 0.0023 0.0181 0.0008
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0023 0.0181 0.0008
Loa Loa (eye worm) carboxylesterase 0.0023 0.0181 0.0234
Echinococcus multilocularis lipoxygenase domain containing protein 0.0041 0.0794 0.0811
Onchocerca volvulus 0.0041 0.0794 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0175 0.5
Loa Loa (eye worm) hypothetical protein 0.0135 0.409 0.5277
Schistosoma mansoni acetylcholinesterase 0.0023 0.0181 0.0008
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0208 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0175 0.0226
Echinococcus multilocularis lipoxygenase domain containing protein 0.0041 0.0794 0.0811
Loa Loa (eye worm) doublecortin family protein 0.0041 0.0794 0.1025
Schistosoma mansoni lipoxygenase 0.0243 0.7807 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0181 0.0234
Brugia malayi Muscleblind-like protein 0.0149 0.4561 0.4464
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0023 0.0181 0.0008
Loa Loa (eye worm) hypothetical protein 0.0023 0.0181 0.0234
Brugia malayi Carboxylesterase family protein 0.0023 0.0181 0.0006
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0243 0.7807 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0023 0.0181 0.8723
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0208 0.0033
Brugia malayi Doublecortin family protein 0.0041 0.0794 0.063
Echinococcus granulosus acetylcholinesterase 0.0135 0.409 0.513
Loa Loa (eye worm) hypothetical protein 0.0149 0.4561 0.5885
Loa Loa (eye worm) hypothetical protein 0.0041 0.0794 0.1025
Echinococcus multilocularis BC026374 protein (S09 family) 0.0023 0.0181 0.0008
Mycobacterium tuberculosis Carboxylesterase LipT 0.0023 0.0181 0.8723
Loa Loa (eye worm) hypothetical protein 0.0065 0.163 0.2103
Loa Loa (eye worm) hypothetical protein 0.0024 0.0208 0.0268
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0243 0.7807 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0208 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0181 0.0234
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0175 0.8427
Schistosoma mansoni gliotactin 0.0023 0.0181 0.0008
Echinococcus multilocularis acetylcholinesterase 0.0135 0.409 0.513
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0208 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0175 0.5
Schistosoma mansoni neuroligin 3 (S09 family) 0.0023 0.0181 0.0008
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0023 0.0181 0.0008
Loa Loa (eye worm) hypothetical protein 0.0135 0.409 0.5277
Brugia malayi Carboxylesterase family protein 0.0135 0.409 0.3985
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0175 0.5
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0208 0.0033
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0175 0.8427
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0175 0.2203
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0208 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0135 0.409 0.513
Loa Loa (eye worm) carboxylesterase 0.0023 0.0181 0.0234
Loa Loa (eye worm) carboxylesterase 0.0135 0.409 0.5277
Schistosoma mansoni hypothetical protein 0.0041 0.0794 0.0811
Brugia malayi Carboxylesterase family protein 0.0135 0.409 0.3985
Schistosoma mansoni alzheimer's disease beta-amyloid related 0.0111 0.3257 0.4038
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4393 0.5668
Schistosoma mansoni BC026374 protein (S09 family) 0.0023 0.0181 0.0008
Echinococcus granulosus lipoxygenase domain containing protein 0.0041 0.0794 0.0811
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0208 1
Plasmodium vivax multidomain scavenger receptor, putative 0.0041 0.0794 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0208 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0208 1
Echinococcus granulosus Polycystic kidney disease protein 0.0041 0.0794 0.0811
Echinococcus granulosus BC026374 protein S09 family 0.0023 0.0181 0.0008
Schistosoma mansoni rab6-interacting 0.0041 0.0794 0.0811
Brugia malayi Carboxylesterase family protein 0.0023 0.0181 0.0006
Brugia malayi Carboxylesterase family protein 0.0023 0.0181 0.0006
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0208 1
Loa Loa (eye worm) hypothetical protein 0.0149 0.4561 0.5885
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0208 1
Onchocerca volvulus 0.0024 0.0208 0.0433
Loa Loa (eye worm) hypothetical protein 0.0041 0.0794 0.1025
Echinococcus granulosus acetylcholinesterase 0.0135 0.409 0.513
Echinococcus multilocularis muscleblind protein 1 0.0149 0.4561 0.5747
Schistosoma mansoni polycystin 1-related 0.0041 0.0794 0.0811
Echinococcus multilocularis muscleblind protein 0.0149 0.4561 0.5747
Loa Loa (eye worm) hypothetical protein 0.0024 0.0208 0.0268
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0208 1
Loa Loa (eye worm) hypothetical protein 0.0241 0.775 1
Echinococcus granulosus carboxylesterase 5A 0.0135 0.409 0.513
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0208 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0208 0.5
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0208 1
Echinococcus multilocularis RUN 0.0041 0.0794 0.0811
Loa Loa (eye worm) hypothetical protein 0.0023 0.0181 0.0234
Echinococcus multilocularis acetylcholinesterase 0.0135 0.409 0.513
Mycobacterium ulcerans carboxylesterase, LipT 0.0023 0.0181 0.8723
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0023 0.0181 0.0008
Mycobacterium ulcerans hypothetical protein 0.0024 0.0208 1
Echinococcus granulosus RUN 0.0041 0.0794 0.0811
Loa Loa (eye worm) hypothetical protein 0.0024 0.0208 0.0268
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0023 0.0181 1
Onchocerca volvulus 0.0041 0.0794 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0208 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0208 1
Brugia malayi Carboxylesterase family protein 0.0023 0.0181 0.0006
Plasmodium falciparum LCCL domain-containing protein 0.0041 0.0794 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0175 0.5
Echinococcus granulosus lipoxygenase domain containing protein 0.0041 0.0794 0.0811
Brugia malayi MH2 domain containing protein 0.0144 0.4393 0.4293
Loa Loa (eye worm) hypothetical protein 0.0023 0.0181 0.0234
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0023 0.0181 0.8723
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0023 0.0181 0.0008
Loa Loa (eye worm) hypothetical protein 0.0023 0.0181 0.0234
Loa Loa (eye worm) hypothetical protein 0.0129 0.388 0.5006
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0175 0.5
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.0208 1
Echinococcus multilocularis Polycystic kidney disease protein 0.0041 0.0794 0.0811
Brugia malayi hypothetical protein 0.0041 0.0794 0.063
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0175 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0181 0.0234
Schistosoma mansoni lipoxygenase 0.017 0.5273 0.668
Schistosoma mansoni rab6-interacting 0.0041 0.0794 0.0811
Schistosoma mansoni loxhd1 0.0041 0.0794 0.0811
Echinococcus granulosus para nitrobenzyl esterase 0.0023 0.0181 0.0008
Toxoplasma gondii exonuclease III APE 0.0023 0.0175 0.5
Brugia malayi hypothetical protein 0.0023 0.0181 0.0006
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0208 1
Echinococcus granulosus neuroligin 0.0023 0.0181 0.0008
Echinococcus multilocularis carboxylesterase 5A 0.0135 0.409 0.513
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4393 0.5668
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0175 0.2203
Brugia malayi hypothetical protein 0.0041 0.0794 0.063

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) 0.8913 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 3.5481 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) 20.5878 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 Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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