Detailed information for compound 1556828

Basic information

Technical information
  • TDR Targets ID: 1556828
  • Name: 1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl] -3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
  • MW: 399.55 | Formula: C22H29N3O2S
  • H donors: 0 H acceptors: 3 LogP: 3.07 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)CCc1c(C)nn(c1C)C
  • InChi: 1S/C22H29N3O2S/c1-15-20(16(2)24(3)23-15)11-12-21(26)25-13-5-6-18(14-25)22(27)17-7-9-19(28-4)10-8-17/h7-10,18H,5-6,11-14H2,1-4H3
  • InChiKey: UXHXXIVMSAAVIU-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-[3-(4-methylsulfanylbenzoyl)-1-piperidyl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
  • 1-[3-[[4-(methylthio)phenyl]-oxomethyl]-1-piperidinyl]-3-(1,3,5-trimethyl-4-pyrazolyl)propan-1-one
  • 1-[3-[4-(methylthio)benzoyl]-1-piperidyl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
  • 1-[3-(4-methylsulfanylphenyl)carbonylpiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens galanin receptor 3 Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 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
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 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
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Trypanosoma brucei gambiense isocitrate dehydrogenase, 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
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein 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
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative 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
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 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 berghei isocitrate dehydrogenase [NADP], mitochondrial, 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
Loa Loa (eye worm) 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
Candida albicans N 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
Candida albicans C terminus of cytosolic 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
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, 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 gambiense 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
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase 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
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent 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
Echinococcus multilocularis 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
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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
Trypanosoma congolense isocitrate dehydrogenase, putative 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
Brugia malayi hypothetical protein 0.0043 0.5929 0.5929
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0.0008 0.5
Schistosoma mansoni hypothetical protein 0.0041 0.5371 0.906
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0008 0.0008
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0019 0.0008 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0008 0.0013
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.0008 0.0013
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.5929 1
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Entamoeba histolytica hypothetical protein 0.0043 0.5929 0.5
Brugia malayi isocitrate dehydrogenase 0.0019 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.0041 0.5371 0.5371
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0.0008 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0008 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0008 0.0013
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0008 0.0013
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.0008 0.0013
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0019 0.0008 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.5371 0.5371
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.5929 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0008 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.5929 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.0008 0.0013
Schistosoma mansoni hypothetical protein 0.0043 0.5929 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.5929 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.0008 0.0008
Entamoeba histolytica hypothetical protein 0.0043 0.5929 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0008 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0.0008 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 1 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.0008 0.0013
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0019 0.0008 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.5929 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0019 0.0008 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.148 uM PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 9.2 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) 12.9953 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
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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

Species name Source Reference Is orphan
Homo sapiens 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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