Detailed information for compound 1209070

Basic information

Technical information
  • TDR Targets ID: 1209070
  • Name: 1-butan-2-yl-4-(phenylmethylsulfonyl)piperazi ne
  • MW: 296.428 | Formula: C15H24N2O2S
  • H donors: 0 H acceptors: 2 LogP: 2.14 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(N1CCN(CC1)S(=O)(=O)Cc1ccccc1)C
  • InChi: 1S/C15H24N2O2S/c1-3-14(2)16-9-11-17(12-10-16)20(18,19)13-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3
  • InChiKey: UUCGNWKFGZHAPV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(phenylmethylsulfonyl)-4-sec-butyl-piperazine
  • 1-(phenylmethylsulfonyl)-4-sec-butylpiperazine
  • 1-(benzylsulfonyl)-4-sec-butyl-piperazine
  • 1-sec-Butyl-4-phenylmethanesulfonyl-piperazine
  • BAS 03153155
  • STK232812

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
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 hypothetical protein 0.0018 0.0407 0.1064
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0407 0.0407
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.2559 0.2559
Schistosoma mansoni tar DNA-binding protein 0.0074 0.3823 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0019 0.0448 0.5
Schistosoma mansoni hypothetical protein 0.004 0.1721 0.4503
Schistosoma mansoni tar DNA-binding protein 0.0074 0.3823 1
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0.0448 0.5
Loa Loa (eye worm) hypothetical protein 0.0174 1 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0407 0.0407
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0448 0.5
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0448 0.0448
Schistosoma mansoni hypothetical protein 0.0018 0.0407 0.1064
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.2559 0.2559
Echinococcus multilocularis muscleblind protein 0.0174 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0448 0.0448
Echinococcus multilocularis GPCR, family 2 0.0018 0.0407 0.0407
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0.0448 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.2854 0.2854
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.0448 0.0448
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0019 0.0448 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0448 0.0448
Schistosoma mansoni hypothetical protein 0.0018 0.0407 0.1064
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.2559 0.2559
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.0448 0.0448
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.2854 0.2854
Brugia malayi RNA binding protein 0.0074 0.3823 0.3823
Loa Loa (eye worm) hypothetical protein 0.004 0.1721 0.1721
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0448 0.5
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0407 0.0407
Schistosoma mansoni tar DNA-binding protein 0.0074 0.3823 1
Echinococcus multilocularis tar DNA binding protein 0.0074 0.3823 0.3823
Echinococcus granulosus muscleblind protein 0.0174 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.0407 0.0407
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0.0448 0.5
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0019 0.0448 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0448 0.5
Schistosoma mansoni tar DNA-binding protein 0.0074 0.3823 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.0407 0.0407
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.2559 0.6693
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.2559 0.2559
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.2559 0.2559
Loa Loa (eye worm) RNA binding protein 0.0074 0.3823 0.3823
Loa Loa (eye worm) hypothetical protein 0.0058 0.2854 0.2854
Brugia malayi TAR-binding protein 0.0074 0.3823 0.3823
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.0407 0.0407
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0448 0.0448
Echinococcus granulosus GPCR family 2 0.0018 0.0407 0.0407
Onchocerca volvulus 0.0012 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0074 0.3823 1
Echinococcus multilocularis muscleblind protein 1 0.0174 1 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0407 0.0407
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.0448 0.0448
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.2854 0.2854
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0074 0.3823 0.3823
Brugia malayi RNA recognition motif domain containing protein 0.0074 0.3823 0.3823
Schistosoma mansoni hypothetical protein 0.0018 0.0407 0.1064
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.0407 0.0407
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.0448 0.1172
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0019 0.0448 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.2559 0.2559
Loa Loa (eye worm) TAR-binding protein 0.0074 0.3823 0.3823
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.0448 0.0448
Loa Loa (eye worm) hypothetical protein 0.0174 1 1
Echinococcus granulosus tar DNA binding protein 0.0074 0.3823 0.3823
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.1721 0.1721
Brugia malayi isocitrate dehydrogenase 0.0019 0.0448 0.0448
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.2559 0.6693
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.2559 0.6693

Activities

Activity type Activity value Assay description Source 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) 16.3601 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (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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