Detailed information for compound 1270146

Basic information

Technical information
  • TDR Targets ID: 1270146
  • Name: 2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin -1-yl]ethanol
  • MW: 312.428 | Formula: C15H24N2O3S
  • H donors: 1 H acceptors: 3 LogP: 1.29 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCN1CCN(CC1)S(=O)(=O)c1c(C)cc(cc1C)C
  • InChi: 1S/C15H24N2O3S/c1-12-10-13(2)15(14(3)11-12)21(19,20)17-6-4-16(5-7-17)8-9-18/h10-11,18H,4-9H2,1-3H3
  • InChiKey: WQDXSPXPVSPLCB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-(2,4,6-trimethylphenyl)sulfonyl-1-piperazinyl]ethanol
  • AG-690/11633959
  • Oprea1_572023
  • Oprea1_368806
  • MLS000114143
  • SMR000091587
  • STK025747

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens flap structure-specific endonuclease 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium berghei flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Cryptosporidium parvum flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Neospora caninum flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Trichomonas vaginalis flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania infantum flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Theileria parva flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma mansoni flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Brugia malayi Flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus multilocularis flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium vivax flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium knowlesi flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania major flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania braziliensis flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania donovani flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium falciparum flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Babesia bovis XPG N-terminal domain and XPG I-region domain containing protein Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma japonicum ko:K04799 flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Cryptosporidium hominis flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma congolense flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium yoelii flap endonuclease-1-related Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania mexicana flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Loa Loa (eye worm) flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Entamoeba histolytica Flap nuclease, putative Get druggable targets OG5_127472 All targets in OG5_127472
Toxoplasma gondii flap structure-specific endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Giardia lamblia Flap structure-specific endonuclease Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma brucei gambiense flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei exonuclease, putative flap structure-specific endonuclease 1 380 aa 322 aa 24.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei trypanothione reductase 0.0047 0.0666 0.2584
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0016 0.0162 0.0628
Loa Loa (eye worm) hypothetical protein 0.0149 0.2366 0.2366
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0162 0.0628
Loa Loa (eye worm) hypothetical protein 0.0149 0.2366 0.2366
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0016 0.0162 0.0628
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0016 0.0162 0.0628
Trichomonas vaginalis flap endonuclease-1, putative 0.0031 0.0414 0.1607
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0118 0.1852 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0016 0.0162 0.0628
Loa Loa (eye worm) hypothetical protein 0.0016 0.0152 0.0152
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0162 0.2578 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.1398 0.5421
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0118 0.1852 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.1398 0.5421
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0611 1 1
Loa Loa (eye worm) thioredoxin reductase 0.0047 0.0666 0.0666
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0012 0.0091 0.0091
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0016 0.0162 0.0628
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0162 0.2578 0.2578
Schistosoma mansoni hypothetical protein 0.0016 0.0152 0.0589
Toxoplasma gondii NADPH-glutathione reductase 0.0016 0.0162 0.0628
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0031 0.0414 0.1607
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0162 0.2578 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0708 0.0708
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0162 0.2578 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0162 0.0628
Mycobacterium tuberculosis Probable dehydrogenase 0.0106 0.1655 0.8837
Echinococcus granulosus muscleblind protein 0.0149 0.2366 0.9174
Giardia lamblia NADH oxidase lateral transfer candidate 0.0016 0.0162 0.3905
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0162 0.0628
Schistosoma mansoni hypothetical protein 0.0016 0.0152 0.0589
Echinococcus granulosus thioredoxin glutathione reductase 0.0047 0.0666 0.2584
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0106 0.1655 0.8837
Trypanosoma cruzi trypanothione reductase, putative 0.0016 0.0162 0.0628
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0708 0.0708
Trypanosoma cruzi trypanothione reductase, putative 0.0047 0.0666 0.2584
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0152 0.0589
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0162 0.2578 1
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0162 0.2578 1
Plasmodium falciparum thioredoxin reductase 0.0047 0.0666 0.2584
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0016 0.0162 0.0628
Brugia malayi Flap endonuclease-1 0.0031 0.0414 0.0414
Echinococcus multilocularis flap endonuclease 1 0.0031 0.0414 0.1607
Treponema pallidum NADH oxidase 0.0016 0.0162 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.1398 0.5421
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0016 0.0162 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.1398 0.5421
Brugia malayi Muscleblind-like protein 0.0149 0.2366 0.2366
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0016 0.0162 0.0628
Schistosoma mansoni flap endonuclease-1 0.0028 0.0364 0.1413
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0162 0.0628
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0162 0.2578 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.1398 0.5421
Loa Loa (eye worm) flap endonuclease-1 0.0031 0.0414 0.0414
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0118 0.1852 1
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0031 0.0414 0.1607
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0031 0.0414 0.1607
Mycobacterium tuberculosis Probable oxidoreductase 0.0118 0.1852 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0016 0.0162 0.0628
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0031 0.0414 0.1607
Schistosoma mansoni hypothetical protein 0.0034 0.0451 0.1748
Echinococcus multilocularis muscleblind protein 1 0.0149 0.2366 0.9174
Leishmania major trypanothione reductase 0.0047 0.0666 0.2584
Loa Loa (eye worm) glutathione reductase 0.0047 0.0666 0.0666
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0162 0.2578 1
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0016 0.0162 0.0628
Schistosoma mansoni hypothetical protein 0.0016 0.0152 0.0589
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0708 0.0708
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0162 0.5
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0162 0.2578 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0016 0.0162 0.0628
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0016 0.0162 0.0628
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0152 0.0152
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0016 0.0162 0.0628
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0012 0.0091 0.0091
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0016 0.0162 0.0628
Brugia malayi glutathione reductase 0.0047 0.0666 0.0666
Trichomonas vaginalis glutathione reductase, putative 0.0016 0.0162 0.0628
Giardia lamblia Flap structure-specific endonuclease 0.0031 0.0414 1
Plasmodium vivax flap endonuclease 1, putative 0.0031 0.0414 0.1607
Echinococcus granulosus flap endonuclease 1 0.0031 0.0414 0.1607
Schistosoma mansoni hypothetical protein 0.0016 0.0152 0.0589
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0162 0.2578 0.2578
Plasmodium falciparum glutathione reductase 0.0047 0.0666 0.2584
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0091 0.1398 0.1398
Echinococcus multilocularis muscleblind protein 0.0149 0.2366 0.9174
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0152 0.0152
Plasmodium falciparum thioredoxin reductase 0.0016 0.0162 0.0628
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0162 0.2578 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0047 0.0666 0.2985
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0016 0.0162 0.0628
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0162 0.5
Entamoeba histolytica Flap nuclease, putative 0.0031 0.0414 0.1607
Plasmodium falciparum flap endonuclease 1 0.0031 0.0414 0.1607
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.1398 0.5421
Trichomonas vaginalis mercuric reductase, putative 0.0016 0.0162 0.0628
Echinococcus granulosus GPCR family 2 0.0016 0.0152 0.0589
Plasmodium falciparum glutathione reductase 0.0016 0.0162 0.0628
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0091 0.1398 0.1398
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0152 0.0152
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0162 0.2578 0.2578
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0162 0.2578 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0152 0.0589
Plasmodium vivax thioredoxin reductase, putative 0.0047 0.0666 0.2584
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0152 0.0589
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0016 0.0162 0.0628
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0016 0.0162 0.0628
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0016 0.0162 0.5
Echinococcus multilocularis GPCR, family 2 0.0016 0.0152 0.0589
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0708 0.0708
Toxoplasma gondii thioredoxin reductase 0.0047 0.0666 0.2584
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0162 0.2578 0.2578
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0106 0.1655 0.8837
Plasmodium vivax glutathione reductase, putative 0.0047 0.0666 0.2584
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0162 0.0628
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0451 0.0451
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0016 0.0162 0.0628
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0162 0.0628
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0016 0.0162 0.0162
Loa Loa (eye worm) hypothetical protein 0.0034 0.0451 0.0451
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0106 0.1655 0.8837
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0106 0.1655 0.8837
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0016 0.0162 0.0628
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0016 0.0162 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0152 0.0589
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0162 0.2578 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0016 0.0162 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.1398 0.5421
Brugia malayi Thioredoxin reductase 0.0047 0.0666 0.0666
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0162 0.2578 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0047 0.0666 0.2584
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0162 0.2578 1
Mycobacterium tuberculosis Probable reductase 0.0106 0.1655 0.8837

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 100 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
Potency (functional) 141.2538 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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