Detailed information for compound 1273815

Basic information

Technical information
  • TDR Targets ID: 1273815
  • Name: (4-cyclohexylpiperazin-1-yl)-[5-[(4-fluorophe nyl)sulfinylmethyl]furan-2-yl]methanone
  • MW: 418.525 | Formula: C22H27FN2O3S
  • H donors: 1 H acceptors: 2 LogP: 4.07 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(o1)C[S+](c1ccc(cc1)F)[O-])N1CCN(CC1)C1CCCCC1
  • InChi: 1S/C22H27FN2O3S/c23-17-6-9-20(10-7-17)29(27)16-19-8-11-21(28-19)22(26)25-14-12-24(13-15-25)18-4-2-1-3-5-18/h6-11,18H,1-5,12-16H2
  • InChiKey: OEIHQTPBSUJIFO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (4-cyclohexylpiperazin-1-yl)-[5-[(4-fluorophenyl)sulfinylmethyl]-2-furyl]methanone
  • (4-cyclohexyl-1-piperazinyl)-[5-[(4-fluorophenyl)sulfinylmethyl]-2-furyl]methanone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Nuclear hormone receptor family member nhr-19 0.023 0.1194 0.1194
Loa Loa (eye worm) hypothetical protein 0.0145 0.061 0.061
Loa Loa (eye worm) hypothetical protein 0.023 0.1194 0.1194
Loa Loa (eye worm) MH2 domain-containing protein 0.0135 0.0541 0.0541
Loa Loa (eye worm) hypothetical protein 0.0085 0.0196 0.0196
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.023 0.1194 0.1194
Brugia malayi nuclear hormone receptor family member odr-7 0.0085 0.0196 0.0196
Brugia malayi hypothetical protein 0.0085 0.0196 0.0196
Toxoplasma gondii hypothetical protein 0.0059 0.0016 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.023 0.1194 0.1018
Brugia malayi Nuclear hormone receptor-like 1 0.023 0.1194 0.1194
Brugia malayi Nuclear hormone receptor family member nhr-41 0.023 0.1194 0.1194
Brugia malayi tailless protein 0.0085 0.0196 0.0196
Loa Loa (eye worm) hypothetical protein 0.023 0.1194 0.1194
Echinococcus granulosus retinoic acid receptor rxr beta a 0.023 0.1194 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.0196 0.0196
Brugia malayi nuclear receptor RXR 0.0085 0.0196 0.0196
Schistosoma mansoni thyroid hormone receptor 0.023 0.1194 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.0196 0.0196
Loa Loa (eye worm) hypothetical protein 0.0085 0.0196 0.0196
Loa Loa (eye worm) DR-78 0.0085 0.0196 0.0196
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.023 0.1194 0.1194
Brugia malayi ecdysone receptor 0.0085 0.0196 0.0196
Loa Loa (eye worm) hypothetical protein 0.0085 0.0196 0.0196
Onchocerca volvulus Bile acid receptor homolog 0.1511 1 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.0196 0.0196
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.023 0.1194 0.1194
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.023 0.1194 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.023 0.1194 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.023 0.1194 1
Schistosoma mansoni coup transcription factor 0.023 0.1194 1
Onchocerca volvulus 0.0286 0.1578 0.141
Brugia malayi orphan nuclear receptor NR2E1 0.0085 0.0196 0.0196
Brugia malayi Nuclear hormone receptor family member nhr-1 0.023 0.1194 0.1194
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.134 0.134
Brugia malayi Nuclear hormone receptor family member nhr-19 0.023 0.1194 0.1194
Brugia malayi nuclear hormone receptor 0.023 0.1194 0.1194
Loa Loa (eye worm) hypothetical protein 0.023 0.1194 0.1194
Brugia malayi steroid hormone receptor 0.0371 0.2163 0.2163
Loa Loa (eye worm) hypothetical protein 0.0145 0.061 0.061
Loa Loa (eye worm) hypothetical protein 0.0145 0.061 0.061
Brugia malayi nuclear receptor NHR-88 0.0085 0.0196 0.0196
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0145 0.061 0.4151
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.023 0.1194 0.1194
Brugia malayi Nuclear hormone receptor E75 0.0085 0.0196 0.0196
Schistosoma mansoni thyroid hormone receptor 0.023 0.1194 1
Loa Loa (eye worm) hypothetical protein 0.023 0.1194 0.1194
Loa Loa (eye worm) steroid hormone receptor 0.0371 0.2163 0.2163
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.023 0.1194 0.1194
Loa Loa (eye worm) hypothetical protein 0.0085 0.0196 0.0196
Trichomonas vaginalis set domain proteins, putative 0.0286 0.1578 0.5
Loa Loa (eye worm) hypothetical protein 0.023 0.1194 0.1194
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.023 0.1194 1
Onchocerca volvulus Protein ultraspiracle homolog 0.023 0.1194 0.1018
Echinococcus granulosus thyroid hormone receptor alpha 0.0226 0.1165 0.9708
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.0799 0.3643
Brugia malayi hypothetical protein 0.0085 0.0196 0.0196
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.023 0.1194 0.1194
Loa Loa (eye worm) hypothetical protein 0.0085 0.0196 0.0196
Loa Loa (eye worm) nuclear hormone receptor 0.0085 0.0196 0.0196
Loa Loa (eye worm) hypothetical protein 0.0085 0.0196 0.0196
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.023 0.1194 1
Echinococcus granulosus ecdysone induced protein 78C 0.023 0.1194 1
Schistosoma mansoni retinoic acid receptor RXR 0.023 0.1194 1
Brugia malayi hypothetical protein 0.0145 0.061 0.061
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0085 0.0196 0.0196
Brugia malayi photoreceptor-specific nuclear receptor 0.023 0.1194 0.1194
Brugia malayi Nuclear hormone receptor family member nhr-49 0.023 0.1194 0.1194
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0085 0.0196 0.0196
Mycobacterium tuberculosis Probable oxidoreductase 0.0883 0.568 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.023 0.1194 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.023 0.1194 0.1194
Echinococcus granulosus nuclear receptor 2DBD gamma 0.023 0.1194 1
Loa Loa (eye worm) transcription factor SMAD2 0.0135 0.0541 0.0541
Loa Loa (eye worm) hypothetical protein 0.0145 0.061 0.061
Echinococcus multilocularis ecdysone induced protein 78C 0.023 0.1194 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.023 0.1194 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.023 0.1194 1
Brugia malayi hypothetical protein 0.0145 0.061 0.061
Brugia malayi Nuclear hormone receptor-like 1 0.0145 0.061 0.061
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.2119 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.023 0.1194 1
Mycobacterium ulcerans short chain dehydrogenase 0.0883 0.568 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.0196 0.0196
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.023 0.1194 0.1194
Brugia malayi nuclear receptor RXR 0.0145 0.061 0.061
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.2119 1
Echinococcus multilocularis FTZ F1 alpha 0.023 0.1194 1
Brugia malayi conserved hypotetical protein 0.0085 0.0196 0.0196
Loa Loa (eye worm) hypothetical protein 0.0085 0.0196 0.0196
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.023 0.1194 1
Brugia malayi nuclear hormone receptor 0.0085 0.0196 0.0196
Brugia malayi nuclear receptor NHR-67 0.0085 0.0196 0.0196
Loa Loa (eye worm) hypothetical protein 0.0145 0.061 0.061
Brugia malayi Nuclear hormone receptor family member nhr-25 0.023 0.1194 0.1194
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.023 0.1194 0.1194
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.023 0.1194 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.0196 0.0196
Loa Loa (eye worm) hypothetical protein 0.023 0.1194 0.1194
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0145 0.061 0.4151
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0145 0.061 0.4151
Brugia malayi Nuclear hormone receptor E75 0.0085 0.0196 0.0196
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.023 0.1194 1
Brugia malayi nuclear receptor NHR-88 0.023 0.1194 0.1194
Echinococcus granulosus FTZ F1 alpha 0.023 0.1194 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.023 0.1194 1
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.2119 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.023 0.1194 0.1194
Loa Loa (eye worm) hypothetical protein 0.1511 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.023 0.1194 0.1194
Brugia malayi Nuclear hormone receptor-like 1 0.0145 0.061 0.061
Brugia malayi Steroid receptor seven-up type 2 0.023 0.1194 0.1194
Echinococcus multilocularis thyroid hormone receptor alpha 0.023 0.1194 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.023 0.1194 1
Brugia malayi MH2 domain containing protein 0.0135 0.0541 0.0541
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.023 0.1194 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.023 0.1194 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0145 0.061 0.4151
Schistosoma mansoni retinoid-x-receptor (RXR) 0.023 0.1194 1
Schistosoma mansoni nuclear hormone receptor 0.023 0.1194 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.023 0.1194 0.1194
Loa Loa (eye worm) nuclear receptor NHR-67 0.0085 0.0196 0.0196
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.023 0.1194 0.1194
Brugia malayi nuclear hormone receptor family member nhr-6 0.0085 0.0196 0.0196
Schistosoma mansoni RAR-like nuclear receptor 0.023 0.1194 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0145 0.061 0.061
Loa Loa (eye worm) hypothetical protein 0.0085 0.0196 0.0196
Brugia malayi Pre-SET motif family protein 0.0251 0.134 0.134
Brugia malayi Nuclear hormone receptor family member nhr-40 0.023 0.1194 0.1194
Echinococcus granulosus nuclear receptor 2DBD gamma 0.023 0.1194 1
Onchocerca volvulus 0.023 0.1194 0.1018
Loa Loa (eye worm) hypothetical protein 0.023 0.1194 0.1194
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.2119 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.2512 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.631 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 18.526 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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