Detailed information for compound 1320055

Basic information

Technical information
  • TDR Targets ID: 1320055
  • Name: N-(furan-2-ylmethyl)-2-(hydroxymethyl)piperid ine-1-carbothioamide
  • MW: 254.349 | Formula: C12H18N2O2S
  • H donors: 1 H acceptors: 1 LogP: 1.41 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1CCCCN1C(=NCc1ccco1)S
  • InChi: 1S/C12H18N2O2S/c15-9-10-4-1-2-6-14(10)12(17)13-8-11-5-3-7-16-11/h3,5,7,10,15H,1-2,4,6,8-9H2,(H,13,17)
  • InChiKey: ZFWNDAMPSNCRKF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(2-furylmethyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
  • N-(2-furylmethyl)-2-(hydroxymethyl)-1-piperidinecarbothioamide
  • N-(2-furylmethyl)-2-methylol-piperidine-1-carbothioamide
  • STK206884
  • MLS000665930
  • SMR000294615
  • Oprea1_647094

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 GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, 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 braziliensis apurinic/apyrimidinic endonuclease-redox protein 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
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K10772 AP endonuclease 2, 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
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
Schistosoma japonicum ko:K10771 AP endonuclease 1, 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
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis ap endonuclease, 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
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 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
Trichomonas vaginalis ap endonuclease, 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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
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 DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Entamoeba histolytica exodeoxyribonuclease III, putative 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 mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein 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
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
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative 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
Neospora caninum hypothetical protein 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
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease 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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) 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 mansoni ap endonuclease 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
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0087 0.0238 1
Loa Loa (eye worm) choline/ethanolamine kinase 0.0123 0.0369 0.0369
Loa Loa (eye worm) hypothetical protein 0.0461 0.162 0.162
Echinococcus granulosus fatty acid amide hydrolase 1 0.0087 0.0238 0.0238
Brugia malayi Amidase family protein 0.0087 0.0238 0.0238
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.0087 0.0238 0.1468
Trypanosoma cruzi amidase, putative 0.0087 0.0238 1
Loa Loa (eye worm) hypothetical protein 0.0461 0.162 0.162
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0461 0.162 1
Brugia malayi Choline/ethanolamine kinase family protein 0.0123 0.0369 0.0369
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.0087 0.0238 0.5
Mycobacterium ulcerans amidase 0.0087 0.0238 0.1468
Onchocerca volvulus 0.0461 0.162 0.5
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0087 0.0238 0.0238
Echinococcus granulosus acetylcholinesterase 0.273 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0461 0.162 0.162
Echinococcus granulosus acetylcholinesterase 0.273 1 1
Loa Loa (eye worm) hypothetical protein 0.0461 0.162 0.162
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0087 0.0238 0.0238
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.273 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.012 0.012
Brugia malayi Carboxylesterase family protein 0.0461 0.162 0.162
Toxoplasma gondii phosphotransferase enzyme family protein 0.0123 0.0369 1
Brugia malayi Amidase family protein 0.0087 0.0238 0.0238
Echinococcus granulosus choline:ethanolamine kinase 0.0123 0.0369 0.0369
Loa Loa (eye worm) hypothetical protein 0.0461 0.162 0.162
Echinococcus multilocularis para nitrobenzyl esterase 0.0461 0.162 0.162
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.012 0.012
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.012 0.012
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.0087 0.0238 0.1468
Loa Loa (eye worm) amidase 0.0087 0.0238 0.0238
Brugia malayi amidase 0.0722 0.2582 0.2582
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0087 0.0238 0.1468
Plasmodium falciparum choline kinase 0.0123 0.0369 1
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.0087 0.0238 0.1468
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.012 0.012
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0461 0.162 0.162
Loa Loa (eye worm) hypothetical protein 0.0461 0.162 0.162
Echinococcus multilocularis neuroligin 0.0461 0.162 0.162
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0 0.5
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.0087 0.0238 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.012 0.012
Mycobacterium ulcerans amidase 0.0087 0.0238 0.1468
Echinococcus multilocularis carboxylesterase 5A 0.273 1 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0461 0.162 0.162
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0461 0.162 0.162
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0722 0.2582 0.2582
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0461 0.162 1
Loa Loa (eye worm) carboxylesterase 0.0461 0.162 0.162
Schistosoma mansoni BC026374 protein (S09 family) 0.0461 0.162 0.162
Trichomonas vaginalis spcc417.12 protein, putative 0.0461 0.162 1
Echinococcus granulosus para nitrobenzyl esterase 0.0461 0.162 0.162
Echinococcus granulosus carboxylesterase 5A 0.273 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.012 0.012
Mycobacterium tuberculosis Carboxylesterase LipT 0.0461 0.162 1
Plasmodium falciparum glutamyl-tRNA(Gln) amidotransferase subunit A 0.0087 0.0238 0.6438
Echinococcus multilocularis acetylcholinesterase 0.273 1 1
Loa Loa (eye worm) hypothetical protein 0.0722 0.2582 0.2582
Loa Loa (eye worm) hypothetical protein 0.273 1 1
Brugia malayi Carboxylesterase family protein 0.0461 0.162 0.162
Brugia malayi hypothetical protein 0.0461 0.162 0.162
Brugia malayi Carboxylesterase family protein 0.0461 0.162 0.162
Schistosoma mansoni neuroligin 3 (S09 family) 0.0461 0.162 0.162
Trypanosoma cruzi amidase, putative 0.0087 0.0238 1
Loa Loa (eye worm) hypothetical protein 0.273 1 1
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0087 0.0238 1
Mycobacterium ulcerans amidase 0.0087 0.0238 0.1468
Schistosoma mansoni gliotactin 0.0461 0.162 0.162
Loa Loa (eye worm) amidase 0.0087 0.0238 0.0238
Echinococcus multilocularis choline:ethanolamine kinase 0.0123 0.0369 0.0369
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0 0.5
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0087 0.0238 0.5
Schistosoma mansoni fatty-acid amide hydrolase 0.0722 0.2582 0.2582
Brugia malayi putative amidase 0.0087 0.0238 0.0238
Echinococcus granulosus fatty acid amide hydrolase 1 0.0722 0.2582 0.2582
Onchocerca volvulus 0.0461 0.162 0.5
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.0087 0.0238 0.1468
Schistosoma mansoni fatty-acid amide hydrolase 0.0087 0.0238 0.0238
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.012 0.012
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0461 0.162 0.162
Loa Loa (eye worm) acetylcholinesterase 1 0.273 1 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0722 0.2582 0.2582
Loa Loa (eye worm) carboxylesterase 0.273 1 1
Onchocerca volvulus 0.0461 0.162 0.5
Loa Loa (eye worm) carboxylesterase 0.0461 0.162 0.162
Echinococcus granulosus BC026374 protein S09 family 0.0461 0.162 0.162
Loa Loa (eye worm) hypothetical protein 0.0461 0.162 0.162
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.0087 0.0238 0.1468
Trypanosoma brucei fatty-acid amide hydrolase, putative 0.0087 0.0238 1
Plasmodium vivax choline kinase, putative 0.0123 0.0369 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0087 0.0238 0.0238
Brugia malayi Carboxylesterase family protein 0.0461 0.162 0.162
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0461 0.162 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0461 0.162 1
Onchocerca volvulus 0.0461 0.162 0.5
Loa Loa (eye worm) hypothetical protein 0.0461 0.162 0.162
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.012 0.012
Echinococcus granulosus neuroligin 0.0461 0.162 0.162
Leishmania major hypothetical protein, conserved 0.0087 0.0238 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0722 0.2582 0.2582
Schistosoma mansoni amidase 0.0722 0.2582 0.2582
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.0087 0.0238 0.6438
Mycobacterium ulcerans amidase 0.0087 0.0238 0.1468
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.012 0.012
Schistosoma mansoni acetylcholinesterase 0.0461 0.162 0.162
Onchocerca volvulus 0.0461 0.162 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0461 0.162 0.162
Mycobacterium ulcerans amidase 0.0087 0.0238 0.1468
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0087 0.0238 0.0238
Brugia malayi Carboxylesterase family protein 0.273 1 1
Echinococcus multilocularis acetylcholinesterase 0.273 1 1
Mycobacterium ulcerans peptide amidase, GatA 0.0087 0.0238 0.1468

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0003 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.5113 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) 18.526 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) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 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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