Detailed information for compound 1392022

Basic information

Technical information
  • TDR Targets ID: 1392022
  • Name: 3-phenyl-1-[1-(2,4,6-trioxo-1,3-diazinan-5-yl idene)propylamino]thiourea
  • MW: 333.366 | Formula: C14H15N5O3S
  • H donors: 4 H acceptors: 3 LogP: 2.39 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(=C1C(=O)NC(=O)NC1=O)NN=C(Nc1ccccc1)S
  • InChi: 1S/C14H15N5O3S/c1-2-9(10-11(20)16-13(22)17-12(10)21)18-19-14(23)15-8-6-4-3-5-7-8/h3-7,18H,2H2,1H3,(H2,15,19,23)(H2,16,17,20,21,22)
  • InChiKey: RCCZNSVIPYBENB-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-phenyl-1-[1-(2,4,6-trioxohexahydropyrimidin-5-ylidene)propylamino]thiourea
  • 3-phenyl-1-[1-(2,4,6-trioxo-5-hexahydropyrimidinylidene)propylamino]thiourea
  • 3-phenyl-1-[1-(2,4,6-triketohexahydropyrimidin-5-ylidene)propylamino]thiourea
  • MLS000332442
  • SMR000221644
  • STOCK4S-30383
  • ZINC05119873

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase 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
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.0022 0.0167
Loa Loa (eye worm) FKBP5 protein 0.1027 0.9919 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0022 0.0022
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33 0.0141 0.1281 0.127
Trichomonas vaginalis fk506-binding protein, putative 0.0141 0.1281 0.1292
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0022 0.0022
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3346 0.3373
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.1585 1
Echinococcus multilocularis 0.0141 0.1281 0.1281
Loa Loa (eye worm) hypothetical protein 0.0012 0.0022 0.0022
Schistosoma mansoni hypothetical protein 0.0043 0.0326 0.0326
Trichomonas vaginalis conserved hypothetical protein 0.0141 0.1281 0.1292
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.0141 0.1281 0.1292
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0022 0.0022
Leishmania major peptidylprolyl isomerase-like protein 0.1027 0.9919 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0022 0.0022
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.1027 0.9919 1
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.015 0.1362 0.1362
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0022 0.0022
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0022 0.0022
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.3346 0.3121
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0141 0.1281 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0894 0.8622 0.8622
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0141 0.1281 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0022 0.0022
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.1027 0.9919 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.1035 1 1
Loa Loa (eye worm) hypothetical protein 0.0141 0.1281 0.1292
Schistosoma mansoni fk506 binding protein 0.0141 0.1281 0.1281
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.1027 0.9919 0.9919
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.1585 1
Trypanosoma brucei hypothetical protein, conserved 0.0141 0.1281 0.1292
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3346 0.3373
Loa Loa (eye worm) hypothetical protein 0.0012 0.0022 0.0022
Loa Loa (eye worm) hypothetical protein 0.0012 0.0022 0.0022
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.1027 0.9919 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.3346 0.3121
Trichomonas vaginalis fk506-binding protein, putative 0.0141 0.1281 0.1292
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30 0.0141 0.1281 0.127
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.1027 0.9919 1
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0022 0.0022
Loa Loa (eye worm) hypothetical protein 0.0887 0.8557 0.8627
Echinococcus multilocularis fk506 binding protein 0.1027 0.9919 0.9919
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0022 0.0022
Leishmania major peptidyl-prolyl cis-trans isomerase, putative 0.0141 0.1281 0.1292
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0022 0.0022
Schistosoma mansoni hypothetical protein 0.0141 0.1281 0.1281
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13 0.0141 0.1281 0.127
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1027 0.9919 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0022 0.0022
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0141 0.1281 0.5
Leishmania major fk506-binding protein 1-like protein 0.1027 0.9919 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1027 0.9919 1
Leishmania major peptidyl-prolyl cis-trans isomerase, macrophage infectivity potentiator precursor, putative 0.0141 0.1281 0.1292
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0022 0.0022
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0326 0.0326
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.1027 0.9919 0.9983
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3346 0.3373
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0022 0.0022
Onchocerca volvulus 0.0143 0.1298 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0326 0.0326
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.1028 0.9936 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0022 0.0022
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3346 0.3373
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3346 0.3373
Schistosoma mansoni coup transcription factor 0.0012 0.0022 0.0022
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0022 0.0022
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0022 0.0022
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0022 0.0022
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3346 0.3373
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0022 0.0022
Loa Loa (eye worm) hypothetical protein 0.0012 0.0022 0.0022
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0022 0.0022
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.0141 0.1281 0.1292
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0141 0.1281 0.0987
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.1027 0.9919 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0022 0.0022
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0022 0.0022
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3346 0.3373
Schistosoma mansoni immunophilin 0.1035 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0022 0.0022
Schistosoma mansoni immunophilin 0.0894 0.8622 0.8622
Onchocerca volvulus 0.0012 0.0022 0.0167
Trypanosoma brucei macrophage infectivity potentiator, precursor, putative 0.0141 0.1281 0.1292
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.3346 0.2391
Echinococcus granulosus FK506 binding protein 8 38 kDa 0.0141 0.1281 0.1281
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0022 0.0022
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0141 0.1281 0.1292
Loa Loa (eye worm) hypothetical protein 0.0012 0.0022 0.0022
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0022 0.0022
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0141 0.1281 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.1027 0.9919 1
Trypanosoma brucei FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0141 0.1281 0.1292
Onchocerca volvulus 0.0141 0.1281 0.9873
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0022 0.0022
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.1027 0.9919 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.0141 0.1281 0.1292
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.1027 0.9919 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0894 0.8622 0.8622
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0022 0.0022
Leishmania major FKBP-type peptidyl-prolyl cis-trans isomerase, putative 0.0141 0.1281 0.1292
Loa Loa (eye worm) hypothetical protein 0.0012 0.0022 0.0022
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.1585 0.0352
Echinococcus granulosus FK506 binding protein 2 0.0141 0.1281 0.1281
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0022 0.0022
Trichomonas vaginalis immunophilin, putative 0.1027 0.9919 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0022 0.0022
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3346 0.3373
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.1027 0.9919 0.9919
Trichomonas vaginalis fk506-binding protein, putative 0.1027 0.9919 1
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0141 0.1281 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0022 0.0022
Leishmania major hypothetical protein, conserved 0.001 0.0000087146 0.0000087857
Loa Loa (eye worm) hypothetical protein 0.0012 0.0022 0.0022
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.1027 0.9919 1
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0022 0.0022
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0022 0.0022
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0022 0.0022
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0141 0.1281 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.1035 1 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.1027 0.9919 1
Trichomonas vaginalis conserved hypothetical protein 0.0141 0.1281 0.1292
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0022 0.0022
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0022 0.0022
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0022 0.0022
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0141 0.1281 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0022 0.0022
Schistosoma mansoni immunophilin 0.1035 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0022 0.0022
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.0022 0.0167
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.1035 1 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0141 0.1281 0.0987
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0022 0.0022
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1027 0.9919 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.0022 0.0167
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.1027 0.9919 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.1027 0.9919 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0326 0.0326
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.3346 0.2391
Brugia malayi hypothetical protein 0.0043 0.0326 0.0307
Trichomonas vaginalis fk506 binding protein, putative 0.0141 0.1281 0.1292
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0022 0.0022

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 13.1154 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) = 17.7407 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 18.3564 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 21.3313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 28.1838 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 28.1838 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (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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