Detailed information for compound 1454431

Basic information

Technical information
  • TDR Targets ID: 1454431
  • Name: 1-(2,4-dimethylphenyl)-5-(furan-2-ylmethyl)-1 ,3,5-triazinane-2-thione
  • MW: 301.407 | Formula: C16H19N3OS
  • H donors: 0 H acceptors: 0 LogP: 3.1 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(c(c1)C)N1CN(CN=C1S)Cc1ccco1
  • InChi: 1S/C16H19N3OS/c1-12-5-6-15(13(2)8-12)19-11-18(10-17-16(19)21)9-14-4-3-7-20-14/h3-8H,9-11H2,1-2H3,(H,17,21)
  • InChiKey: ZEIOEUIABNWFKN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(2,4-dimethylphenyl)-5-(2-furylmethyl)-1,3,5-triazinane-2-thione
  • STOCK3S-67942
  • 1-(2,4-Dimethyl-phenyl)-5-furan-2-ylmethyl-[1,3,5]triazinane-2-thione
  • MLS000589734
  • SMR000219593

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
Schistosoma mansoni tar DNA-binding protein 0.0068 1 1
Schistosoma mansoni hypothetical protein 0.0037 0.3848 0.3848
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0017 0.0005 0.5
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0.0005 0.0005
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.7163 0.7163
Echinococcus multilocularis tar DNA binding protein 0.0068 1 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0005 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0005 0.0005
Brugia malayi Isocitrate dehydrogenase 0.0017 0.0005 0.0005
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.7163 0.7163
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0.0005 0.5
Schistosoma mansoni tar DNA-binding protein 0.0068 1 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0005 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0.0005 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.0005 0.0005
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.0005 0.0005
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0017 0.0005 0.0005
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.7163 0.7163
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0017 0.0005 0.5
Loa Loa (eye worm) TAR-binding protein 0.0068 1 1
Schistosoma mansoni tar DNA-binding protein 0.0068 1 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.3848 0.3848
Schistosoma mansoni tar DNA-binding protein 0.0068 1 1
Loa Loa (eye worm) RNA binding protein 0.0068 1 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0017 0.0005 0.5
Schistosoma mansoni tar DNA-binding protein 0.0068 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0005 0.0005
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0005 0.5
Echinococcus granulosus tar DNA binding protein 0.0068 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0.0005 0.5
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0017 0.0005 0.5
Brugia malayi TAR-binding protein 0.0068 1 1
Brugia malayi isocitrate dehydrogenase 0.0017 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0054 0.7163 0.7163
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.0005 0.0005
Brugia malayi RNA recognition motif domain containing protein 0.0068 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.3848 0.3848
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0005 0.0005

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.2589 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No 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) 18.526 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] 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
Homo sapiens ChEMBL23
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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.