Detailed information for compound 1399535

Basic information

Technical information
  • TDR Targets ID: 1399535
  • Name: 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]b enzimidazole
  • MW: 359.418 | Formula: C18H18FN3O2S
  • H donors: 0 H acceptors: 3 LogP: 2.84 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)S(=O)(=O)N1CCC(CC1)n1cnc2c1cccc2
  • InChi: 1S/C18H18FN3O2S/c19-14-5-7-16(8-6-14)25(23,24)21-11-9-15(10-12-21)22-13-20-17-3-1-2-4-18(17)22/h1-8,13,15H,9-12H2
  • InChiKey: CASQXCVBAPESRH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[1-(4-fluorophenyl)sulfonyl-4-piperidyl]benzimidazole
  • 1-[1-(4-fluorophenyl)sulfonyl-4-piperidinyl]benzimidazole

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens v-ets avian erythroblastosis virus E26 oncogene homolog Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K09435 transcriptional regulator ERG, putative Get druggable targets OG5_131947 All targets in OG5_131947
Schistosoma mansoni ets-related Get druggable targets OG5_131947 All targets in OG5_131947
Brugia malayi Fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Loa Loa (eye worm) fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
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
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0534 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0045 0.0045
Echinococcus multilocularis ETS transcription factor Elf 2 0.0013 0.0064 0.0214
Echinococcus granulosus ETS transcription factor Elf 2 0.0013 0.0064 0.0214
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.0045 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0045 0.0152
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0045 0.0045
Echinococcus granulosus ETS domain containing protein Elk 1 0.0013 0.0064 0.0214
Brugia malayi Ets-domain containing protein 0.0013 0.0064 0.0019
Echinococcus multilocularis ETS transcription factor Elf 1 0.0013 0.0064 0.0214
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0045 0.0045
Loa Loa (eye worm) hypothetical protein 0.0013 0.0064 0.0019
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1322 0.4404
Echinococcus multilocularis ETS transcription factor Elf 2 0.0013 0.0064 0.0214
Echinococcus granulosus ETS transcription factor Elf 5 0.0013 0.0064 0.0214
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.4107 0.408
Schistosoma mansoni coup transcription factor 0.0012 0.0045 0.0045
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0534 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0045 0.0152
Brugia malayi transcription factor E74 isoform 0.0013 0.0064 0.0019
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0045 0.0045
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0045 0.0045
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0045 0.0152
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0045 0.0152
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0045 0.0152
Loa Loa (eye worm) hypothetical protein 0.0013 0.0064 0.0019
Echinococcus granulosus GA binding protein alpha chain 0.0087 0.3003 1
Loa Loa (eye worm) ets-domain-containing protein 0.0013 0.0064 0.0019
Loa Loa (eye worm) hypothetical protein 0.0075 0.2504 0.247
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0045 0.0152
Echinococcus granulosus ETS transcription factor Elf 2 0.0013 0.0064 0.0214
Schistosoma mansoni hypothetical protein 0.0013 0.0064 0.0064
Echinococcus multilocularis GA binding protein alpha chain 0.0087 0.3003 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0045 0.0152
Brugia malayi hypothetical protein 0.0016 0.0191 0.0146
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.0045 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0045 0.0152
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0045 0.0152
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0045 0.0045
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0534 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0534 0.5
Echinococcus multilocularis ETS domain containing protein Elk 1 0.0013 0.0064 0.0214
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1322 0.1322
Echinococcus granulosus ewsr:fli fusion protein type 0.0013 0.0064 0.0214
Echinococcus multilocularis ewsr:fli fusion protein type 0.0013 0.0064 0.0214
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1322 0.4404
Brugia malayi Ets-domain containing protein 0.0087 0.3003 0.2971
Loa Loa (eye worm) D-ets-2 protein 0.0013 0.0064 0.0019
Brugia malayi hypothetical protein 0.0025 0.0534 0.0491
Schistosoma mansoni polyomavirus enhancer activator 3 pea3 0.0013 0.0064 0.0064
Echinococcus granulosus protein C ets 2 0.0013 0.0064 0.0214
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0045 0.0045
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0045 0.0045
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.0045 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1322 0.1322
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1322 0.1322
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0045 0.0045
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0534 0.5
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0013 0.0064 0.0019
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0045 0.0152
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.4107 0.408
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0087 0.3003 0.2971
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0045 0.0152
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0045 0.0152
Echinococcus multilocularis protein C ets 2 0.0013 0.0064 0.0214
Brugia malayi DNA-binding protein D-ETS-3 0.0013 0.0064 0.0019
Schistosoma mansoni ets-related 0.0013 0.0064 0.0064
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0045 0.0152
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0045 0.0152
Schistosoma mansoni gabp alpha 0.0087 0.3003 0.3003
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0045 0.0045
Loa Loa (eye worm) hypothetical protein 0.0025 0.0534 0.0491
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1322 0.4404
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0534 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0534 0.5
Echinococcus multilocularis ETS transcription factor Elf 5 0.0013 0.0064 0.0214
Leishmania major hypothetical protein, conserved 0.0025 0.0534 0.5
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0045 0.0045
Brugia malayi Ets-domain containing protein 0.0087 0.3003 0.2971
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0045 0.0152
Schistosoma mansoni hypothetical protein 0.0013 0.0064 0.0064
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0045 0.0152
Schistosoma mansoni ets 0.0013 0.0064 0.0064
Schistosoma mansoni elf1 0.0013 0.0064 0.0064
Echinococcus multilocularis ets variant gene 4 0.0013 0.0064 0.0214
Brugia malayi MH2 domain containing protein 0.0116 0.4107 0.408
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1322 0.4404
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.1322 0.1283
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0045 0.0152
Onchocerca volvulus 0.0012 0.0045 0.5
Loa Loa (eye worm) DNA-binding protein D-ETS-3 0.0013 0.0064 0.0019
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0045 0.0152
Echinococcus granulosus ETS transcription factor Elf 1 0.0013 0.0064 0.0214
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0045 0.0045
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.1322 0.1283

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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) = 15.8489 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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
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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