Detailed information for compound 1325063

Basic information

Technical information
  • TDR Targets ID: 1325063
  • Name: N-[1-(4-propyl-5-sulfanylidene-1H-1,2,4-triaz ol-3-yl)ethyl]benzenesulfonamide
  • MW: 326.438 | Formula: C13H18N4O2S2
  • H donors: 1 H acceptors: 4 LogP: 1.63 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCn1c(nnc1S)C(NS(=O)(=O)c1ccccc1)C
  • InChi: 1S/C13H18N4O2S2/c1-3-9-17-12(14-15-13(17)20)10(2)16-21(18,19)11-7-5-4-6-8-11/h4-8,10,16H,3,9H2,1-2H3,(H,15,20)
  • InChiKey: COLHOTOPWFWVAV-UHFFFAOYSA-N  

Network

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Synonyms

  • N-[1-(4-propyl-5-thioxo-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 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
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Giardia lamblia Fructose-bisphosphate aldolase 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
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
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
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
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
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
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 leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
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 tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus 0.0286 0.7898 1
Loa Loa (eye worm) hypothetical protein 0.0194 0.5 0.734
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0042 0.0053
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0194 0.5 0.4639
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Onchocerca volvulus 0.0194 0.5 0.6324
Echinococcus multilocularis aldo keto reductase 0.0194 0.5 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0194 0.5 1
Plasmodium falciparum aldo-keto reductase, putative 0.0056 0.0673 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0194 0.5 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0194 0.5 0.4639
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0194 0.5 1
Echinococcus multilocularis aldo keto reductase 0.0194 0.5 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0194 0.5 0.4639
Leishmania major aldo-keto reductase-like protein 0.0194 0.5 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0194 0.5 1
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0448 0.0869
Brugia malayi Pre-SET motif family protein 0.0036 0.0042 0.0039
Trichomonas vaginalis aldo-keto reductase, putative 0.0194 0.5 0.4639
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0194 0.5 1
Giardia lamblia Aldose reductase 0.0194 0.5 0.4992
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 1 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.4327 0.8444
Loa Loa (eye worm) oxidoreductase 0.0194 0.5 0.734
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0194 0.5 1
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0448 0.0897
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0194 0.5 1
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0056 0.0673 0.1346
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0194 0.5 1
Brugia malayi Pre-SET motif family protein 0.0251 0.6807 1
Echinococcus granulosus aldo keto reductase 0.0194 0.5 1
Echinococcus granulosus peregrin 0.0035 0.0015 0.003
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0194 0.5 1
Plasmodium vivax aldehyde reductase, putative 0.0056 0.0673 1
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0056 0.0673 0.0969
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0194 0.5 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Leishmania major prostaglandin f synthase, putative 0.0194 0.5 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0194 0.5 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0194 0.5 1
Toxoplasma gondii aldose reductase, putative 0.0194 0.5 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Brugia malayi Cytochrome P450 family protein 0.0045 0.0338 0.0476
Trichomonas vaginalis aldo-keto reductase, putative 0.0194 0.5 0.4639
Onchocerca volvulus 0.0194 0.5 0.6324
Toxoplasma gondii aldo/keto reductase family oxidoreductase 0.0056 0.0673 0.132
Trypanosoma brucei aldo-keto reductase, putative 0.0194 0.5 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0194 0.5 0.4639
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0194 0.5 0.734
Echinococcus multilocularis aldehyde reductase 0.0138 0.3236 0.6461
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0194 0.5 0.734
Trypanosoma cruzi aldo-keto reductase 0.0194 0.5 1
Schistosoma mansoni pol-related 0.0194 0.5 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0194 0.5 0.4639
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0194 0.5 1
Trichomonas vaginalis set domain proteins, putative 0.0286 0.7898 0.7746
Schistosoma mansoni potassium channel beta 0.0056 0.0673 0.132
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.2532 0.505
Loa Loa (eye worm) oxidoreductase 0.0194 0.5 0.734
Schistosoma mansoni aldo-keto reductase 0.0194 0.5 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0045 0.0338 0.0476
Echinococcus granulosus aldehyde reductase 0.0138 0.3236 0.6471
Brugia malayi NADH-dependent xylose reductase 0.0056 0.0673 0.0969
Onchocerca volvulus 0.0056 0.0673 0.0835
Brugia malayi jmjC domain containing protein 0.0043 0.0248 0.0343
Mycobacterium leprae Conserved hypothetical protein 0.0138 0.3236 0.5922
Onchocerca volvulus 0.0194 0.5 0.6324
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0042 0.0053
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.6807 1
Loa Loa (eye worm) oxidoreductase 0.0194 0.5 0.734
Trichomonas vaginalis aldo-keto reductase, putative 0.0194 0.5 0.4639
Loa Loa (eye worm) hypothetical protein 0.006 0.0806 0.1164
Entamoeba histolytica aldose reductase, putative 0.0194 0.5 0.4639
Plasmodium falciparum aldehyde reductase, putative 0.0056 0.0673 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0194 0.5 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0194 0.5 1
Mycobacterium ulcerans oxidoreductase 0.0194 0.5 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0194 0.5 0.4639
Plasmodium vivax SET domain protein, putative 0.0036 0.0042 0.0402
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0194 0.5 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0042 0.0053
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0194 0.5 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0194 0.5 0.4639
Echinococcus granulosus hypothetical protein 0.0194 0.5 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0194 0.5 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0194 0.5 1
Echinococcus multilocularis voltage gated potassium channel subunit 0.0056 0.0673 0.132
Trichomonas vaginalis aldo-keto reductase, putative 0.0194 0.5 0.4639
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0194 0.5 0.734
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0042 0.0083
Trypanosoma brucei prostaglandin f synthase 0.0194 0.5 1
Schistosoma mansoni jumonji domain containing protein 0.0092 0.1788 0.3556
Trichomonas vaginalis aldo/keto reductase, putative 0.0194 0.5 0.4639
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.0015 0.003
Echinococcus multilocularis aldo keto reductase 0.0194 0.5 1
Entamoeba histolytica aldose reductase, putative 0.0194 0.5 0.4639
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0056 0.0673 0.0969
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0194 0.5 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0042 0.0053
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0194 0.5 0.734
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0042 0.0053
Giardia lamblia Aldose reductase 0.0194 0.5 0.4992
Mycobacterium tuberculosis Probable oxidoreductase 0.0194 0.5 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.4327 0.8444
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0194 0.5 0.4639
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0194 0.5 0.4639
Echinococcus granulosus aldo keto reductase 0.0194 0.5 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0194 0.5 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0194 0.5 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0042 0.0053
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0056 0.0673 1
Loa Loa (eye worm) oxidoreductase 0.0194 0.5 0.734
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0042 0.0053
Toxoplasma gondii oxidoreductase, aldo/keto reductase family protein 0.0056 0.0673 0.132
Entamoeba histolytica aldose reductase, putative 0.0194 0.5 0.4639
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0248 0.0467
Trichomonas vaginalis aldo-keto reductase, putative 0.0194 0.5 0.4639
Brugia malayi jmjC domain containing protein 0.0115 0.2532 0.3706
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Onchocerca volvulus 0.0194 0.5 0.6324
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Onchocerca volvulus 0.0194 0.5 0.6324
Treponema pallidum fructose-bisphosphate aldolase 0.0353 1 0.5
Toxoplasma gondii aldo-keto reductase 0.0056 0.0673 0.132
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0248 0.0343
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0248 0.0467
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0248 0.0467
Schistosoma mansoni aldo-keto reductase 0.0194 0.5 1
Echinococcus multilocularis aldo keto reductase 0.0194 0.5 1
Onchocerca volvulus 0.0036 0.0042 0.0034
Trichomonas vaginalis aldo/keto reductase, putative 0.0194 0.5 0.4639
Echinococcus granulosus aldo keto reductase 0.0194 0.5 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0194 0.5 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0194 0.5 1
Echinococcus granulosus voltage gated potassium channel subunit 0.0056 0.0673 0.1346
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.1193 0.1735
Onchocerca volvulus 0.0194 0.5 0.6324
Loa Loa (eye worm) hypothetical protein 0.0036 0.0042 0.0039
Trichomonas vaginalis aldo-keto reductase, putative 0.0194 0.5 0.4639
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.2532 0.5065
Loa Loa (eye worm) oxidoreductase 0.0194 0.5 0.734
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0248 0.0496
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.4327 0.8444
Trichomonas vaginalis aldo-keto reductase, putative 0.0194 0.5 0.4639

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 53 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule agonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) > 47.1 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule antagonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) = 10 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) = 10 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 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) 44.6684 uM PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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