Detailed information for compound 1436899

Basic information

Technical information
  • TDR Targets ID: 1436899
  • Name: MLS001111263
  • MW: 227.326 | Formula: C10H17N3OS
  • H donors: 3 H acceptors: 1 LogP: 1.33 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCNN=C(NC1CC2CC1C=C2)S
  • InChi: 1S/C10H17N3OS/c14-4-3-11-13-10(15)12-9-6-7-1-2-8(9)5-7/h1-2,7-9,11,14H,3-6H2,(H2,12,13,15)
  • InChiKey: HLHXZGHFVLSDFM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N1-bicyclo[2.2.1]hept-5-en-2-yl-2-(2-hydroxyethyl)hydrazine-1-carbothioamide
  • SMR000458023
  • Maybridge1_003910

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 glucosidase, beta, acid Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 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
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
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
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 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
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease 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
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, 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
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative 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
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 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
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Wolbachia endosymbiont of Brugia malayi exonuclease III 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 major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Onchocerca volvulus Glucosylceramidase homolog Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic 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
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, 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
Plasmodium yoelii putative AP endonuclease-related 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
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Brugia malayi exodeoxyribonuclease III family protein 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
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic 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 O-Glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
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
Trypanosoma brucei 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
Treponema pallidum exodeoxyribonuclease (exoA) 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
Loa Loa (eye worm) oxidoreductase 0.0188 0.3403 0.5615
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.3751 0.1309
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0188 0.3403 0.5615
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0188 0.3403 1
Giardia lamblia Aldose reductase 0.0188 0.3403 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0188 0.3403 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.6061 1
Loa Loa (eye worm) hypothetical protein 0.0188 0.3403 0.5615
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0188 0.3403 1
Schistosoma mansoni potassium channel beta 0.0188 0.3403 0.2551
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0188 0.3403 1
Leishmania major prostaglandin f synthase, putative 0.0188 0.3403 1
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0312 0.6061 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0188 0.3403 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.012 0.1918 0.0815
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0188 0.3403 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0188 0.3403 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.6061 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.6061 1
Mycobacterium ulcerans hypothetical protein 0.0188 0.3403 0.5
Echinococcus multilocularis aldo keto reductase 0.0188 0.3403 1
Echinococcus multilocularis voltage gated potassium channel subunit 0.0188 0.3403 1
Onchocerca volvulus Glucosylceramidase homolog 0.0205 0.3751 1
Plasmodium falciparum aldehyde reductase, putative 0.0188 0.3403 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0188 0.3403 1
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.3988 0.2202
Toxoplasma gondii aldose reductase, putative 0.0188 0.3403 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0188 0.3403 1
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0312 0.6061 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0188 0.3403 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0188 0.3403 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0188 0.3403 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0188 0.3403 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0188 0.3403 1
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0188 0.3403 0.5615
Mycobacterium tuberculosis Probable oxidoreductase 0.0188 0.3403 0.5
Echinococcus granulosus aldo keto reductase 0.0188 0.3403 1
Toxoplasma gondii MAPEG family protein 0.0113 0.1786 0.5249
Loa Loa (eye worm) oxidoreductase 0.0188 0.3403 0.5615
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.6061 1
Entamoeba histolytica aldose reductase, putative 0.0188 0.3403 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.3751 0.1309
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0188 0.3403 1
Schistosoma mansoni microsomal glutathione s-transferase 0.0113 0.1786 0.0726
Mycobacterium ulcerans oxidoreductase 0.0188 0.3403 0.5
Mycobacterium tuberculosis Conserved protein 0.0188 0.3403 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.3751 0.1309
Echinococcus granulosus arachidonate 5 lipoxygenase 0.012 0.1918 0.0815
Entamoeba histolytica alcohol dehydrogenase, putative 0.0188 0.3403 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0188 0.3403 0.5615
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0188 0.3403 0.5615
Trypanosoma brucei aldo-keto reductase, putative 0.0188 0.3403 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0188 0.3403 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.6061 1
Toxoplasma gondii aldo-keto reductase 0.0188 0.3403 1
Entamoeba histolytica alcohol dehydrogenase, putative 0.0188 0.3403 0.5
Brugia malayi NADH-dependent xylose reductase 0.0188 0.3403 0.5615
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.3751 0.1309
Plasmodium falciparum aldo-keto reductase, putative 0.0188 0.3403 1
Mycobacterium leprae Possible oxidoreductase 0.0188 0.3403 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0188 0.3403 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0188 0.3403 1
Leishmania major aldo/keto reductase, putative,aldo/keto reductase family-like protein 0.0188 0.3403 1
Entamoeba histolytica aldose reductase, putative 0.0188 0.3403 0.5
Trypanosoma brucei aldo/keto reductase, putative 0.0188 0.3403 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0188 0.3403 1
Entamoeba histolytica aldose reductase, putative 0.0188 0.3403 0.5
Leishmania major aldo-keto reductase-like protein 0.0188 0.3403 1
Echinococcus granulosus voltage gated potassium channel subunit 0.0188 0.3403 1
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.3751 0.1309
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.6061 1
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0188 0.3403 1
Schistosoma mansoni pol-related 0.0188 0.3403 0.2551
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0188 0.3403 1
Echinococcus multilocularis aldo keto reductase 0.0188 0.3403 1
Loa Loa (eye worm) oxidoreductase 0.0188 0.3403 0.5615
Echinococcus granulosus aldo keto reductase 0.0188 0.3403 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0188 0.3403 1
Giardia lamblia Aldose reductase 0.0188 0.3403 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0188 0.3403 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0188 0.3403 1
Schistosoma mansoni aldo-keto reductase 0.0188 0.3403 0.2551
Toxoplasma gondii oxidoreductase, aldo/keto reductase family protein 0.0188 0.3403 1
Trypanosoma brucei prostaglandin f synthase 0.0188 0.3403 1
Schistosoma mansoni lipoxygenase 0.012 0.1918 0.0874
Toxoplasma gondii aldo/keto reductase family oxidoreductase 0.0188 0.3403 1
Trypanosoma cruzi aldo-keto reductase 0.0188 0.3403 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0188 0.3403 0.5615
Loa Loa (eye worm) oxidoreductase 0.0188 0.3403 0.5615
Echinococcus multilocularis aldo keto reductase 0.0188 0.3403 1
Echinococcus granulosus hypothetical protein 0.0188 0.3403 1
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.3751 0.1309
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.3751 0.1309
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.3988 0.2202
Plasmodium vivax aldehyde reductase, putative 0.0188 0.3403 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0188 0.3403 0.5615
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0188 0.3403 1
Schistosoma mansoni aldo-keto reductase 0.0188 0.3403 0.2551
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0188 0.3403 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0188 0.3403 1
Echinococcus multilocularis aldo keto reductase 0.0188 0.3403 1
Loa Loa (eye worm) oxidoreductase 0.0188 0.3403 0.5615
Echinococcus granulosus aldo keto reductase 0.0188 0.3403 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0126 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.8437 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] 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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