Detailed information for compound 1404280

Basic information

Technical information
  • TDR Targets ID: 1404280
  • Name: 1-[4-(difluoromethoxy)phenyl]-3-(6-methoxypyr idin-3-yl)thiourea
  • MW: 325.334 | Formula: C14H13F2N3O2S
  • H donors: 1 H acceptors: 1 LogP: 3.68 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cn1)NC(=Nc1ccc(cc1)OC(F)F)S
  • InChi: 1S/C14H13F2N3O2S/c1-20-12-7-4-10(8-17-12)19-14(22)18-9-2-5-11(6-3-9)21-13(15)16/h2-8,13H,1H3,(H2,18,19,22)
  • InChiKey: LUFDVAVCYSBELF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[4-(difluoromethoxy)phenyl]-3-(6-methoxy-3-pyridyl)thiourea
  • MLS001006135
  • SMR000349235
  • ZINC03256632
  • T0512-9010

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4E Starlite/ChEMBL No references
Homo sapiens glutaminase Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Giardia lamblia Ceramide glucosyltransferase 0.0107 0.297 0.5
Trypanosoma brucei JmjC domain, hydroxylase, putative 0.0019 0.0214 1
Plasmodium vivax JmjC domain containing protein 0.0019 0.0214 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.1852 0.1674
Brugia malayi jmjC domain containing protein 0.0019 0.0214 0.0214
Schistosoma mansoni ceramide glucosyltransferase 0.0235 0.7011 0.6945
Echinococcus granulosus ceramide glucosyltransferase 0.0235 0.7011 1
Plasmodium falciparum JmjC domain-containing protein, putative 0.0019 0.0214 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.0214 0.0214
Leishmania major hypothetical protein, conserved 0.0019 0.0214 1
Toxoplasma gondii histone lysine demethylase JMJD6a 0.0019 0.0214 0.5
Brugia malayi jmjC domain containing protein 0.0071 0.1852 0.1852
Loa Loa (eye worm) jmjC domain-containing protein 0.0019 0.0214 0.0214
Brugia malayi jmjC domain containing protein 0.0019 0.0214 0.0214
Brugia malayi jmjC domain containing protein 0.0019 0.0214 0.0214
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.0235 0.7011 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4153 0.4153
Schistosoma mansoni ceramide glucosyltransferase 0.0235 0.7011 0.6945
Loa Loa (eye worm) ceramide glucosyltransferase 0.0235 0.7011 0.7011
Brugia malayi Ceramide glucosyltransferase 0.0235 0.7011 0.7011
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0071 0.1852 0.241
Loa Loa (eye worm) hypothetical protein 0.0019 0.0214 0.0214
Echinococcus granulosus lysine specific demethylase 5A 0.0071 0.1852 0.241
Brugia malayi MH2 domain containing protein 0.0144 0.4153 0.4153
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0071 0.1852 0.241
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 0.1852 0.241
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0019 0.0214 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0071 0.1852 0.1852
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0019 0.0214 0.5
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0019 0.0214 1
Echinococcus multilocularis ceramide glucosyltransferase 0.0235 0.7011 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0214 0.0214
Loa Loa (eye worm) jmjC domain-containing protein 0.0019 0.0214 0.0214
Schistosoma mansoni jumonji domain containing protein 0.0071 0.1852 0.1674
Loa Loa (eye worm) jmjC domain-containing protein 0.0019 0.0214 0.0214
Brugia malayi jmjC domain containing protein 0.0071 0.1852 0.1852
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.1852 0.1674
Brugia malayi jmjC domain containing protein 0.0019 0.0214 0.0214
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4153 0.4153

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.0795 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 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
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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

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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