Detailed information for compound 609285

Basic information

Technical information
  • TDR Targets ID: 609285
  • Name: (3-fluorophenyl)-[4-(pyridin-4-ylmethyl)piper azin-1-yl]methanone
  • MW: 299.343 | Formula: C17H18FN3O
  • H donors: 0 H acceptors: 2 LogP: 1.72 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)C(=O)N1CCN(CC1)Cc1ccncc1
  • InChi: 1S/C17H18FN3O/c18-16-3-1-2-15(12-16)17(22)21-10-8-20(9-11-21)13-14-4-6-19-7-5-14/h1-7,12H,8-11,13H2
  • InChiKey: KEHDZKOMVYZEGP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3-fluorophenyl)-[4-(4-pyridylmethyl)piperazin-1-yl]methanone
  • (3-fluorophenyl)-[4-(4-pyridylmethyl)-1-piperazinyl]methanone
  • BAS 01042085
  • STK146836
  • Oprea1_605838
  • Oprea1_255117
  • (3-Fluoro-phenyl)-(4-pyridin-4-ylmethyl-piperazin-1-yl)-methanone

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
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0083 0.0259 0.051
Brugia malayi nuclear receptor NHR-88 0.00828362 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.00828362 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.00828362 0.5 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0083 0.0259 0.0259
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.00828362 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0083 0.0259 0.051
Brugia malayi Nuclear hormone receptor-like 1 0.00828362 0.5 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0083 0.0259 0.0309
Brugia malayi Nuclear hormone receptor family member nhr-49 0.00828362 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0083 0.0259 0.051
Onchocerca volvulus Protein ultraspiracle homolog 0.00828362 0.5 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.00828362 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.0259 0.051
Loa Loa (eye worm) hypothetical protein 0.0444 0.5078 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0083 0.0259 0.051
Schistosoma mansoni Tr4/Tr2 (homologue) 0.00828362 0.5 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0083 0.0259 0.0259
Schistosoma mansoni coup transcription factor 0.0083 0.0259 0.0309
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0083 0.0259 0.051
Onchocerca volvulus Bile acid receptor homolog 0.00828362 0.5 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0083 0.0259 0.0309
Brugia malayi Nuclear hormone receptor family member nhr-40 0.00828362 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0444 0.5078 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.00828362 0.5 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.00828362 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.00828362 0.5 0.5
Schistosoma mansoni nuclear hormone receptor 0.00828362 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0083 0.0259 0.0259
Loa Loa (eye worm) hypothetical protein 0.00828362 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.00828362 0.5 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.00828362 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.0259 0.051
Schistosoma mansoni thyroid hormone receptor 0.00828362 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.0259 0.051
Schistosoma mansoni thyroid hormone receptor 0.0083 0.0259 0.0309
Schistosoma mansoni retinoic acid receptor RXR 0.00828362 0.5 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.00828362 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0083 0.0259 0.051
Onchocerca volvulus 0.00828362 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.00828362 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.00828362 0.5 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.00828362 0.5 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.00828362 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.0259 0.051
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0083 0.0259 0.0259
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0083 0.0259 0.051
Schistosoma mansoni RAR-like nuclear receptor 0.0083 0.0259 0.0309
Brugia malayi Nuclear hormone receptor family member nhr-19 0.00828362 0.5 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0083 0.0259 0.0309
Echinococcus multilocularis FTZ F1 alpha 0.00828362 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.00828362 0.5 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.00828362 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.00828362 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0083 0.0259 0.051
Echinococcus granulosus FTZ F1 alpha 0.0083 0.0259 0.0309
Schistosoma mansoni hypothetical protein 0.029 0.3032 0.3616
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0083 0.0259 0.0309
Schistosoma mansoni steroid hormone receptor ad4bp 0.0083 0.0259 0.0309
Onchocerca volvulus 0.0444 0.5078 1
Schistosoma mansoni thyroid hormone receptor 0.0083 0.0259 0.0309
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.00828362 0.5 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0083 0.0259 0.0309
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0083 0.0259 0.0309
Brugia malayi ecdysteroid receptor 0.0083 0.0259 0.051
Loa Loa (eye worm) hypothetical protein 0.0083 0.0259 0.051
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0083 0.0259 0.051
Brugia malayi nuclear receptor NHR-88 0.0083 0.0259 0.051
Loa Loa (eye worm) hypothetical protein 0.00828362 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.0259 0.051
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0188 0.1667 0.1667
Brugia malayi Nuclear hormone receptor family member nhr-25 0.00828362 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.00828362 0.5 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.00828362 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0083 0.0259 0.051
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0083 0.0259 0.0259
Loa Loa (eye worm) steroid hormone receptor 0.0083 0.0259 0.051
Brugia malayi steroid hormone receptor 0.00828362 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0083 0.0259 0.051
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0083 0.0259 0.0309
Schistosoma mansoni retinoic acid receptor RXR 0.0083 0.0259 0.0309
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0083 0.0259 0.051
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0083 0.0259 0.0309
Brugia malayi nuclear hormone receptor 0.00828362 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.00828362 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.00828362 0.5 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0083 0.0259 0.0309
Schistosoma mansoni microtubule-associated protein tau 0.0691 0.8384 1
Brugia malayi steroid hormone receptor 0.0083 0.0259 0.051
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.00828362 0.5 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.00828362 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.00828362 0.5 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0083 0.0259 0.0259
Loa Loa (eye worm) steroid hormone receptor 0.00828362 0.5 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.00828362 0.5 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.00828362 0.5 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0691 0.8384 0.8384
Brugia malayi Nuclear hormone receptor family member nhr-25 0.00828362 0.5 0.5
Schistosoma mansoni coup transcription factor 0.00828362 0.5 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.00828362 0.5 0.5
Echinococcus granulosus microtubule associated protein 2 0.0691 0.8384 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0083 0.0259 0.051
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.00828362 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.00828362 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.00828362 0.5 0.5
Brugia malayi ecdysteroid receptor 0.00828362 0.5 0.5
Brugia malayi nuclear hormone receptor 0.0083 0.0259 0.051
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.00828362 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.00828362 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0083 0.0259 0.051
Mycobacterium tuberculosis Possible penicillin-binding protein 0.023 0.223 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0083 0.0259 0.0309
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.00828362 0.5 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0083 0.0259 0.0309
Echinococcus granulosus ecdysone induced protein 78C 0.00828362 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0083 0.0259 0.051
Brugia malayi Nuclear hormone receptor family member nhr-19 0.00828362 0.5 0.5
Brugia malayi Steroid receptor seven-up type 2 0.00828362 0.5 0.5
Brugia malayi hypothetical protein 0.0444 0.5078 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.0259 0.051
Schistosoma mansoni RAR-like nuclear receptor 0.00828362 0.5 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.00828362 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0083 0.0259 0.0309
Echinococcus multilocularis ecdysone induced protein 78C 0.0083 0.0259 0.0259
Brugia malayi Nuclear hormone receptor family member nhr-31 0.00828362 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.00828362 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0083 0.0259 0.051
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0083 0.0259 0.0259
Brugia malayi Nuclear hormone receptor-like 1 0.0083 0.0259 0.051
Loa Loa (eye worm) hypothetical protein 0.0083 0.0259 0.051
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.00828362 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.00828362 0.5 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0083 0.0259 0.051
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0083 0.0259 0.051
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0083 0.0259 0.0309
Echinococcus granulosus FTZ F1 alpha 0.00828362 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.00828362 0.5 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.00828362 0.5 0.5
Schistosoma mansoni nuclear hormone receptor 0.0083 0.0259 0.0309
Schistosoma mansoni retinoid-x-receptor (RXR) 0.00828362 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0083 0.0259 0.051
Echinococcus multilocularis thyroid hormone receptor alpha 0.0083 0.0259 0.0259
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.00828362 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0083 0.0259 0.051
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.00828362 0.5 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0083 0.0259 0.051
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0083 0.0259 0.0309
Brugia malayi Steroid receptor seven-up type 2 0.0083 0.0259 0.051
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0188 0.1667 0.1988

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence. ChEMBL. 22096101
CC50 (functional) > 100 uM Huh7 cytotoxicity for Pf inhibitors Novartis-GNF Malaria Box. No reference
CC50 > 100 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 2.174 uM W2 Pf proliferation inhibition Novartis-GNF Malaria Box. No reference
EC50 (functional) = 2.174 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) > 9.94 uM PF proliferation inhibition 3D7 Novartis-GNF Malaria Box. No reference
EC50 (functional) > 9.94 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
IFI promiscuity index = 0 IFI promiscuity index Novartis-GNF Malaria Box. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783

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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