Detailed information for compound 1316831

Basic information

Technical information
  • TDR Targets ID: 1316831
  • Name: N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-m ethylbutanamide
  • MW: 245.365 | Formula: C9H15N3OS2
  • H donors: 1 H acceptors: 3 LogP: 2.35 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCSc1nnc(s1)NC(=O)CC(C)C
  • InChi: 1S/C9H15N3OS2/c1-4-14-9-12-11-8(15-9)10-7(13)5-6(2)3/h6H,4-5H2,1-3H3,(H,10,11,13)
  • InChiKey: RTWLZDCGGHYIND-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methyl-butanamide
  • N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
  • N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-3-methyl-butyramide
  • MLS000683176
  • SMR000322997
  • ZINC04086564
  • T5687740

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K10771 AP endonuclease 1, 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative 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
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Brugia malayi exodeoxyribonuclease III family protein 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 yoelii putative AP endonuclease-related 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
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative 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 brucei gambiense apurinic/apyrimidinic endonuclease, putative 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
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein 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
Leishmania major apurinic/apyrimidinic endonuclease-redox 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
Entamoeba histolytica exodeoxyribonuclease III, 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
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 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
Trichomonas vaginalis ap endonuclease, 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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative 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
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) 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
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein 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
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein 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
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
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
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0238 0.5
Leishmania major protein kinase ck2 regulatory subunit, putative 0.0038 0.0574 0.129
Trichomonas vaginalis CMGC family protein kinase 0.0138 0.2845 1
Entamoeba histolytica casein kinase, putative 0.0138 0.2845 1
Onchocerca volvulus Casein kinase II subunit beta homolog 0.0038 0.0574 0.0574
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0069 0.1284 0.4014
Brugia malayi Csnk2b protein 0.0038 0.0574 0.0574
Trichomonas vaginalis casein kinase II beta chain, putative 0.0038 0.0574 0.129
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0974 0.0974
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0238 0.5
Trypanosoma cruzi Casein kinase II subunit beta, putative 0.0038 0.0574 0.129
Plasmodium vivax unspecified product 0.0138 0.2845 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.0038 0.0574 0.129
Schistosoma mansoni sodium-bile acid cotransporter 0.027 0.5833 0.5833
Schistosoma mansoni casein kinase II beta subunit 0.0038 0.0574 0.0574
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.018 0.3805 0.5
Toxoplasma gondii ck2 beta subunit 0.0038 0.0574 0.129
Echinococcus granulosus casein kinase ii subunit beta 0.0038 0.0574 0.0574
Loa Loa (eye worm) hypothetical protein 0.0286 0.6185 0.6185
Trichomonas vaginalis casein kinase II beta chain, putative 0.0038 0.0574 0.129
Trypanosoma brucei Casein kinase II subunit beta, putative 0.0038 0.0574 0.129
Trichomonas vaginalis CMGC family protein kinase 0.0138 0.2845 1
Schistosoma mansoni survival motor neuron protein 0.0058 0.1042 0.1042
Echinococcus multilocularis sodium bile acid cotransporter 0.0454 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.0038 0.0574 0.129
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0238 0.0238
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0974 0.0974
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.6185 0.6185
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0069 0.1284 0.4014
Plasmodium vivax casein kinase II beta chain, putative 0.0038 0.0574 0.129
Giardia lamblia Kinase, CMGC CK2 0.0138 0.2845 1
Schistosoma mansoni hypothetical protein 0.0058 0.1042 0.1042
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0974 0.0974
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0974 0.0974
Schistosoma mansoni ap endonuclease 0.0023 0.0238 0.0238
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.0138 0.2845 1
Schistosoma mansoni sodium-bile acid cotransporter related 0.0184 0.3891 0.3891
Plasmodium falciparum casein kinase 2, alpha subunit 0.0138 0.2845 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0974 0.0974
Chlamydia trachomatis dihydrofolate reductase 0.018 0.3805 0.5
Brugia malayi hypothetical protein 0.0286 0.6185 0.6185
Trichomonas vaginalis casein kinase II beta chain, putative 0.0038 0.0574 0.129
Onchocerca volvulus 0.0454 1 1
Echinococcus multilocularis casein kinase ii subunit alpha 0.0138 0.2845 0.2845
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0238 0.0238
Onchocerca volvulus 0.0058 0.1042 0.1042
Loa Loa (eye worm) Csnk2b protein 0.0038 0.0574 0.0574
Loa Loa (eye worm) dihydrofolate reductase 0.018 0.3805 0.3805
Entamoeba histolytica protein kinase domain containing protein 0.0138 0.2845 1
Schistosoma mansoni dihydrofolate reductase 0.018 0.3805 0.3805
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.018 0.3805 1
Trichomonas vaginalis CMGC family protein kinase 0.0138 0.2845 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0069 0.1284 0.4014
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0974 0.0974
Trichomonas vaginalis casein kinase II beta chain, putative 0.0038 0.0574 0.129
Trichomonas vaginalis CMGC family protein kinase 0.0138 0.2845 1
Plasmodium falciparum casein kinase II beta chain 0.0038 0.0574 0.129
Trichomonas vaginalis casein kinase II beta chain, putative 0.0038 0.0574 0.129
Brugia malayi Dihydrofolate reductase 0.018 0.3805 0.3805
Toxoplasma gondii CMGC kinase, CK2 family 0.0138 0.2845 1
Onchocerca volvulus Casein kinase II subunit beta homolog 0.0038 0.0574 0.0574
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.6185 0.6185
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.018 0.3805 1
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.0038 0.0574 0.129
Trichomonas vaginalis casein kinase II beta chain, putative 0.0038 0.0574 0.129
Schistosoma mansoni hypothetical protein 0.0205 0.4354 0.4354
Plasmodium falciparum casein kinase II beta chain 0.0038 0.0574 0.129
Echinococcus granulosus dihydrofolate reductase 0.018 0.3805 0.3805
Trichomonas vaginalis casein kinase II beta chain, putative 0.0038 0.0574 0.129
Echinococcus granulosus sodium bile acid cotransporter 0.0454 1 1
Brugia malayi Casein kinase II, alpha chain 0.0138 0.2845 0.2845
Echinococcus granulosus geminin 0.0205 0.4354 0.4354
Trichomonas vaginalis casein kinase II beta chain, putative 0.0038 0.0574 0.129
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0069 0.1284 0.4014
Plasmodium vivax casein kinase II beta chain, putative 0.0038 0.0574 0.129
Schistosoma mansoni ap endonuclease 0.0023 0.0238 0.0238
Schistosoma mansoni protein kinase 0.0138 0.2845 0.2845
Echinococcus multilocularis casein kinase ii subunit beta 0.0038 0.0574 0.0574
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0069 0.1284 0.4014
Trichomonas vaginalis casein kinase II beta chain, putative 0.0038 0.0574 0.129
Leishmania major casein kinase II, putative 0.0138 0.2845 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0974 0.0974
Echinococcus granulosus sodium bile acid cotransporter 0.0454 1 1
Schistosoma mansoni sodium-bile acid cotransporter related 0.0454 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0069 0.1284 0.4014
Echinococcus multilocularis sodium bile acid cotransporter 0.0454 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.0038 0.0574 0.129
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0238 0.0238
Trypanosoma cruzi casein kinase II, putative 0.0138 0.2845 1
Schistosoma mansoni hypothetical protein 0.0205 0.4354 0.4354
Trichomonas vaginalis casein kinase II beta chain, putative 0.0038 0.0574 0.129
Loa Loa (eye worm) hypothetical protein 0.0454 1 1
Brugia malayi dihydrofolate reductase family protein 0.018 0.3805 0.3805
Echinococcus multilocularis geminin 0.0205 0.4354 0.4354
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0238 0.0238
Toxoplasma gondii casein kinase ii regulatory subunit protein 0.0038 0.0574 0.129
Trypanosoma brucei Casein kinase II 0.0138 0.2845 1
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.0038 0.0574 0.129
Echinococcus granulosus sodium bile acid cotransporter 0.0454 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0138 0.2845 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.0038 0.0574 0.129
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0974 0.0974
Trichomonas vaginalis CMGC family protein kinase 0.0138 0.2845 1
Echinococcus granulosus casein kinase ii subunit alpha 0.0138 0.2845 0.2845
Giardia lamblia Casein kinase II beta chain 0.0038 0.0574 0.129
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0974 0.0974
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.1042 0.1042
Trypanosoma cruzi Casein kinase II subunit beta, putative 0.0038 0.0574 0.129
Loa Loa (eye worm) CMGC/CK2 protein kinase 0.0138 0.2845 0.2845
Trichomonas vaginalis casein kinase II beta chain, putative 0.0038 0.0574 0.129
Echinococcus multilocularis sodium bile acid cotransporter 0.0454 1 1
Echinococcus multilocularis dihydrofolate reductase 0.018 0.3805 0.3805
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.0038 0.0574 0.129
Trichomonas vaginalis CMGC family protein kinase 0.0138 0.2845 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0045 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.0787 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) 6.5733 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] 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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