Detailed information for compound 1471439

Basic information

Technical information
  • TDR Targets ID: 1471439
  • Name: 3-(3-methylphenyl)-1-(2-pyridin-2-ylethyl)thi ourea
  • MW: 271.381 | Formula: C15H17N3S
  • H donors: 1 H acceptors: 1 LogP: 3.08 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: SC(=NCCc1ccccn1)Nc1cccc(c1)C
  • InChi: 1S/C15H17N3S/c1-12-5-4-7-14(11-12)18-15(19)17-10-8-13-6-2-3-9-16-13/h2-7,9,11H,8,10H2,1H3,(H2,17,18,19)
  • InChiKey: BYYMNCLQXIVWNA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(3-methylphenyl)-1-[2-(2-pyridyl)ethyl]thiourea
  • 20841-26-3
  • Oprea1_100759
  • ZINC00097108
  • MLS000861642
  • N-(3-methylphenyl)-N'-[2-(2-pyridyl)ethyl]thiourea
  • SMR000460426
  • NSC176377

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox 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
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein 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
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
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 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
Trypanosoma brucei gambiense apurinic/apyrimidinic 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
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 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
Leishmania major 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
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) 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
Trypanosoma cruzi apurinic/apyrimidinic 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
Plasmodium berghei 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair 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
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease 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 congolense apurinic/apyrimidinic endonuclease, putative 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
Entamoeba histolytica exodeoxyribonuclease III, 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
Schistosoma japonicum ko:K10772 AP endonuclease 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 knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 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
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
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.575 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.575 0.0769
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.575 0.5034
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.5396 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 1 1
Leishmania major hypothetical protein, conserved 0.003 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.575 0.0769
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.575 0.0769
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.575 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.575 0.0769
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.575 0.0769
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.575 0.3387
Echinococcus granulosus dna polymerase kappa 0.0023 0.575 1
Schistosoma mansoni DNA polymerase eta 0.0023 0.575 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.575 0.5034
Plasmodium falciparum ataxin-2 like protein, putative 0.003 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.575 0.5034
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.575 1
Echinococcus granulosus dna polymerase eta 0.0023 0.575 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.575 0.5034
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.575 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.575 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.575 0.5034
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.575 0.3387
Trypanosoma cruzi PAB1-binding protein , putative 0.003 1 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.575 0.0769
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.575 0.5034
Leishmania major DNA polymerase eta, putative 0.0023 0.575 0.0769
Giardia lamblia DINP protein human, muc B family 0.0023 0.575 1
Toxoplasma gondii LsmAD domain-containing protein 0.003 1 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.575 1
Trypanosoma brucei unspecified product 0.0023 0.575 0.5034
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.575 0.5034
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.5396 0.9385
Echinococcus multilocularis dna polymerase kappa 0.0023 0.575 1
Plasmodium vivax ataxin-2 like protein, putative 0.003 1 1
Echinococcus multilocularis dna polymerase eta 0.0023 0.575 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.5396 0.4621
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.575 0.5034
Schistosoma mansoni ap endonuclease 0.0023 0.5396 0.9385
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.575 0.5034
Schistosoma mansoni ap endonuclease 0.0023 0.5396 0.9385
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.5396 0.2837
Loa Loa (eye worm) hypothetical protein 0.003 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.575 0.5034
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.575 0.5034
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.5396 0.5
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.575 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.575 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.575 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.575 0.0769
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.575 0.5034
Leishmania major DNA polymerase kappa, putative 0.0023 0.575 0.0769
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.575 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.575 0.5034
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.5396 0.9385
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.575 0.0769
Trypanosoma cruzi PAB1-binding protein , putative 0.003 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.575 0.5034
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.575 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.3233 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 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) 25.1189 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] 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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