Detailed information for compound 1539101

Basic information

Technical information
  • TDR Targets ID: 1539101
  • Name: (4-pyrrolidin-1-ylsulfonylphenyl)-[3-(trifluo romethyl)piperidin-1-yl]methanone
  • MW: 390.42 | Formula: C17H21F3N2O3S
  • H donors: 0 H acceptors: 3 LogP: 2.88 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(cc1)S(=O)(=O)N1CCCC1)N1CCCC(C1)C(F)(F)F
  • InChi: 1S/C17H21F3N2O3S/c18-17(19,20)14-4-3-9-21(12-14)16(23)13-5-7-15(8-6-13)26(24,25)22-10-1-2-11-22/h5-8,14H,1-4,9-12H2
  • InChiKey: PQNWJOCQBQFLSP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (4-pyrrolidin-1-ylsulfonylphenyl)-[3-(trifluoromethyl)-1-piperidyl]methanone
  • (4-1-pyrrolidinylsulfonylphenyl)-[3-(trifluoromethyl)-1-piperidinyl]methanone
  • T5858247

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 tar DNA-binding protein 0.0311 0.3156 0.4654
Schistosoma mansoni tar DNA-binding protein 0.0311 0.3156 0.4654
Loa Loa (eye worm) hypothetical protein 0.0031 0.0039 0.0039
Loa Loa (eye worm) Smad1 0.005 0.0252 0.0252
Loa Loa (eye worm) hypothetical protein 0.0235 0.2317 0.2317
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0109 0.0904 0.1315
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0031 0.0039 0.0039
Onchocerca volvulus Protein ultraspiracle homolog 0.0031 0.0039 0.5
Schistosoma mansoni tyrosine kinase 0.0612 0.6519 0.9674
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0031 0.0039 0.0039
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0091 0.07 0.5
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0044 0.0185 0.0222
Brugia malayi TAR-binding protein 0.0311 0.3156 0.3156
Echinococcus granulosus TGF beta signal transducer SmadC 0.005 0.0252 0.0324
Schistosoma mansoni hypothetical protein 0.0631 0.6737 1
Toxoplasma gondii LsmAD domain-containing protein 0.0099 0.0795 0.8747
Loa Loa (eye worm) isocitrate dehydrogenase 0.0109 0.0904 0.0904
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0292 0.2951 0.4427
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0109 0.0904 1
Loa Loa (eye worm) hypothetical protein 0.0631 0.6737 0.6737
Brugia malayi RNA binding protein 0.0311 0.3156 0.3156
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0109 0.0904 0.1315
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0031 0.0039 0.0039
Brugia malayi Steroid receptor seven-up type 2 0.0208 0.2009 0.2009
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0091 0.07 1
Brugia malayi nuclear receptor NHR-88 0.0031 0.0039 0.0039
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0109 0.0904 0.1315
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0923 1 1
Echinococcus granulosus smad 0.005 0.0252 0.0324
Schistosoma mansoni tar DNA-binding protein 0.0311 0.3156 0.4654
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0031 0.0039 0.0039
Toxoplasma gondii isocitrate dehydrogenase 0.0109 0.0904 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0031 0.0039 0.0039
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0208 0.2009 0.2995
Loa Loa (eye worm) steroid hormone receptor 0.0031 0.0039 0.0039
Schistosoma mansoni peptidase Clp (S14 family) 0.0091 0.07 0.0987
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0091 0.07 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0031 0.0039 0.0039
Echinococcus granulosus tar DNA binding protein 0.0311 0.3156 0.4738
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0031 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.0031 0.0039 0.0039
Echinococcus granulosus Smad4 0.005 0.0252 0.0324
Plasmodium vivax ataxin-2 like protein, putative 0.0099 0.0795 0.8747
Schistosoma mansoni hypothetical protein 0.0044 0.0185 0.0219
Brugia malayi MH2 domain containing protein 0.005 0.0252 0.0252
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0109 0.0904 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0091 0.07 0.7642
Loa Loa (eye worm) MH1 domain-containing protein 0.005 0.0252 0.0252
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0031 0.0039 0.0039
Echinococcus multilocularis peptidase Clp (S14 family) 0.0059 0.0351 0.0475
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0292 0.2951 0.4427
Loa Loa (eye worm) hypothetical protein 0.0292 0.2951 0.2951
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0031 0.0039 0.0039
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0098 0.0089
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0091 0.07 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0109 0.0904 0.1292
Echinococcus multilocularis isocitrate dehydrogenase 0.0109 0.0904 0.1315
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0031 0.0039 0.0039
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0091 0.07 0.7642
Echinococcus multilocularis smad 0.005 0.0252 0.0324
Echinococcus granulosus peptidase Clp S14 family 0.0059 0.0351 0.0475
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0109 0.0904 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0292 0.2951 0.4427
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0091 0.07 0.1005
Plasmodium falciparum ataxin-2 like protein, putative 0.0099 0.0795 0.8747
Brugia malayi MH2 domain containing protein 0.005 0.0252 0.0252
Brugia malayi Isocitrate dehydrogenase 0.0109 0.0904 0.0904
Echinococcus multilocularis tyrosine protein kinase Abl 0.0253 0.2513 0.3762
Brugia malayi MH2 domain containing protein 0.074 0.7956 0.7956
Brugia malayi Tyrosine-protein kinase abl-1 0.0253 0.2513 0.2513
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0621 0.6618 1
Brugia malayi Probable ClpP-like protease 0.0091 0.07 0.07
Loa Loa (eye worm) hypothetical protein 0.0193 0.1844 0.1844
Brugia malayi latrophilin 2 splice variant baaae 0.0631 0.6737 0.6737
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0091 0.07 0.7642
Schistosoma mansoni hypothetical protein 0.0292 0.2951 0.4348
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0031 0.0039 0.0039
Entamoeba histolytica hypothetical protein 0.0037 0.0098 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0031 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.0031 0.0039 0.0039
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0091 0.07 0.5
Echinococcus granulosus tyrosine protein kinase ABL1 0.0621 0.6618 1
Schistosoma mansoni hypothetical protein 0.0292 0.2951 0.4348
Entamoeba histolytica hypothetical protein 0.0037 0.0098 0.5
Brugia malayi Latrophilin receptor protein 2 0.0292 0.2951 0.2951
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0031 0.0039 0.0039
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0311 0.3156 0.3156
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0292 0.2951 0.2951
Loa Loa (eye worm) MH2 domain-containing protein 0.074 0.7956 0.7956
Schistosoma mansoni smad 0.005 0.0252 0.0318
Loa Loa (eye worm) hypothetical protein 0.03 0.3039 0.3039
Loa Loa (eye worm) hypothetical protein 0.0031 0.0039 0.0039
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0098 0.0091
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0044 0.0185 0.0222
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0098 0.0091
Brugia malayi hypothetical protein 0.0037 0.0098 0.0098
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0109 0.0904 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0091 0.07 0.5
Brugia malayi isocitrate dehydrogenase 0.0109 0.0904 0.0904
Loa Loa (eye worm) hypothetical protein 0.0091 0.07 0.07
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0031 0.0039 0.0039
Brugia malayi steroid hormone receptor 0.0031 0.0039 0.0039
Loa Loa (eye worm) RNA binding protein 0.0311 0.3156 0.3156
Loa Loa (eye worm) latrophilin receptor protein 2 0.0292 0.2951 0.2951
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0031 0.0039 0.0039
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0109 0.0904 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0923 1 1
Entamoeba histolytica hypothetical protein 0.0037 0.0098 0.5
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0109 0.0904 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0109 0.0904 0.1315
Brugia malayi hypothetical protein 0.0064 0.0403 0.0403
Schistosoma mansoni TGF-beta signal transducer Smad2 0.005 0.0252 0.0318
Plasmodium falciparum ataxin-2 like protein, putative 0.0099 0.0795 0.8747
Schistosoma mansoni smad1 5 8 and 0.005 0.0252 0.0318
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0031 0.0039 0.0039
Loa Loa (eye worm) TK/ABL protein kinase 0.0621 0.6618 0.6618
Brugia malayi photoreceptor-specific nuclear receptor 0.03 0.3039 0.3039
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0031 0.0039 0.0039
Schistosoma mansoni tar DNA-binding protein 0.0311 0.3156 0.4654
Schistosoma mansoni tar DNA-binding protein 0.0311 0.3156 0.4654
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0031 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.0099 0.0795 0.0795
Loa Loa (eye worm) transcription factor SMAD2 0.074 0.7956 0.7956
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0091 0.07 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0109 0.0904 0.1315
Loa Loa (eye worm) nuclear hormone receptor 0.0191 0.1824 0.1824
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0031 0.0039 0.0039
Brugia malayi Tyrosine-protein kinase abl-1 0.0376 0.389 0.389
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0031 0.0039 0.0039
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0091 0.07 0.7642
Brugia malayi MH1 domain containing protein 0.005 0.0252 0.0252
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0059 0.0351 0.4744
Echinococcus granulosus GPCR family 2 0.0292 0.2951 0.4427
Brugia malayi nuclear hormone receptor 0.0031 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.0031 0.0039 0.0039
Brugia malayi RNA recognition motif domain containing protein 0.0311 0.3156 0.3156
Echinococcus multilocularis Smad4 0.005 0.0252 0.0324
Loa Loa (eye worm) MH2 domain-containing protein 0.005 0.0252 0.0252
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0292 0.2951 0.4427
Schistosoma mansoni hypothetical protein 0.0037 0.0098 0.0089
Schistosoma mansoni hypothetical protein 0.0292 0.2951 0.4348
Loa Loa (eye worm) hypothetical protein 0.0031 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.0031 0.0039 0.0039
Brugia malayi MH1 domain containing protein 0.005 0.0252 0.0252
Echinococcus multilocularis mothers against decapentaplegic 5 0.005 0.0252 0.0324
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0208 0.2009 0.2995
Schistosoma mansoni smad1 5 8 and 0.005 0.0252 0.0318
Onchocerca volvulus Bile acid receptor homolog 0.0031 0.0039 0.5
Loa Loa (eye worm) TAR-binding protein 0.0311 0.3156 0.3156
Echinococcus multilocularis GPCR, family 2 0.0292 0.2951 0.4427
Entamoeba histolytica hypothetical protein 0.0037 0.0098 0.5
Loa Loa (eye worm) hypothetical protein 0.0923 1 1
Brugia malayi Smad1 0.005 0.0252 0.0252
Echinococcus granulosus mothers against decapentaplegic 5 0.005 0.0252 0.0324
Echinococcus multilocularis tar DNA binding protein 0.0311 0.3156 0.4738
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0091 0.07 0.1005
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0109 0.0904 1
Schistosoma mansoni hypothetical protein 0.0292 0.2951 0.4348
Echinococcus multilocularis TGF beta signal transducer SmadC 0.005 0.0252 0.0324
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0031 0.0039 0.0039
Schistosoma mansoni Smad4 0.005 0.0252 0.0318
Schistosoma mansoni smad1 5 8 and 0.005 0.0252 0.0318
Toxoplasma gondii isocitrate dehydrogenase 0.0109 0.0904 1
Brugia malayi hypothetical protein 0.0099 0.0795 0.0795
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0109 0.0904 1
Brugia malayi ecdysteroid receptor 0.0031 0.0039 0.0039
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0031 0.0039 0.5
Onchocerca volvulus 0.0031 0.0039 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 18.526 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

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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