Detailed information for compound 1260013

Basic information

Technical information
  • TDR Targets ID: 1260013
  • Name: 1-(2-dimethylaminoethyl)-3-(2-methylphenyl)-1 -(1-pyridin-3-ylethyl)thiourea
  • MW: 342.502 | Formula: C19H26N4S
  • H donors: 0 H acceptors: 1 LogP: 3.37 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCN(C(c1cccnc1)C)C(=Nc1ccccc1C)S)C
  • InChi: 1S/C19H26N4S/c1-15-8-5-6-10-18(15)21-19(24)23(13-12-22(3)4)16(2)17-9-7-11-20-14-17/h5-11,14,16H,12-13H2,1-4H3,(H,21,24)
  • InChiKey: MXAVGRBCNKFZPB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(2-dimethylaminoethyl)-3-(2-methylphenyl)-1-[1-(3-pyridyl)ethyl]thiourea
  • N-[2-(dimethylamino)ethyl]-N'-(2-methylphenyl)-N-(1-pyridin-3-ylethyl)thiourea
  • SMR000311439
  • MLS000685201

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.0397 1
Echinococcus granulosus dna polymerase eta 0.0021 0.0397 0.027
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0397 1
Trypanosoma brucei unspecified product 0.0021 0.0397 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.2018 0.1912
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0021 0.0397 0.041
Brugia malayi TAR-binding protein 0.0069 0.3398 0.5028
Brugia malayi MH2 domain containing protein 0.0122 0.6629 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0021 0.0397 0.5
Schistosoma mansoni tar DNA-binding protein 0.0069 0.3398 0.3311
Loa Loa (eye worm) hypothetical protein 0.0035 0.1306 0.1809
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.2018 0.2905
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.2018 0.1912
Schistosoma mansoni DNA polymerase eta 0.0021 0.0397 0.027
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0397 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0397 0.041
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0397 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0397 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0397 0.5
Brugia malayi RNA binding protein 0.0069 0.3398 0.5028
Schistosoma mansoni hypothetical protein 0.0176 1 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0021 0.0397 0.027
Giardia lamblia DINP protein human, muc B family 0.0021 0.0397 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.2319 0.3368
Schistosoma mansoni tar DNA-binding protein 0.0069 0.3398 0.3311
Schistosoma mansoni tar DNA-binding protein 0.0069 0.3398 0.3311
Schistosoma mansoni tar DNA-binding protein 0.0069 0.3398 0.3311
Echinococcus multilocularis geminin 0.0176 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0397 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0021 0.0397 0.027
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0397 1
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.0397 1
Brugia malayi ImpB/MucB/SamB family protein 0.0021 0.0397 0.041
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.6629 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.2018 0.1912
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0397 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.2319 0.3368
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.2018 0.1912
Brugia malayi RNA recognition motif domain containing protein 0.0069 0.3398 0.5028
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.2319 0.3368
Loa Loa (eye worm) TAR-binding protein 0.0069 0.3398 0.5028
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0397 0.5
Echinococcus granulosus tar DNA binding protein 0.0069 0.3398 0.3311
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.2018 0.2905
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0021 0.0397 0.5
Echinococcus multilocularis dna polymerase eta 0.0021 0.0397 0.027
Leishmania major DNA polymerase kappa, putative 0.0021 0.0397 0.5
Schistosoma mansoni tar DNA-binding protein 0.0069 0.3398 0.3311
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.0397 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.2018 0.1912
Echinococcus multilocularis dna polymerase kappa 0.0021 0.0397 0.027
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0397 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.2319 0.3368
Schistosoma mansoni hypothetical protein 0.0176 1 1
Trypanosoma brucei DNA polymerase eta, putative 0.0021 0.0397 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0021 0.0397 0.5
Echinococcus multilocularis tar DNA binding protein 0.0069 0.3398 0.3311
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0021 0.0397 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0021 0.0397 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0397 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0021 0.0397 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.1306 0.1191
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.1306 0.1809
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0069 0.3398 0.5028
Mycobacterium ulcerans DNA polymerase IV 0.0021 0.0397 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.6629 1
Mycobacterium ulcerans DNA polymerase IV 0.0021 0.0397 0.5
Echinococcus granulosus dna polymerase kappa 0.0021 0.0397 0.027
Schistosoma mansoni terminal deoxycytidyl transferase 0.0021 0.0397 0.027
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0397 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.0021 0.0397 0.5
Leishmania major DNA polymerase eta, putative 0.0021 0.0397 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.2018 0.1912
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0397 1
Brugia malayi ImpB/MucB/SamB family protein 0.0021 0.0397 0.041
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0397 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.2018 0.1912
Loa Loa (eye worm) RNA binding protein 0.0069 0.3398 0.5028
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0021 0.0397 0.027

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 9.285 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) 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
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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