Detailed information for compound 1304320

Basic information

Technical information
  • TDR Targets ID: 1304320
  • Name: furan-2-yl-[4-[4-(2-methylphenoxy)phenyl]sulf onylpiperazin-1-yl]methanone
  • MW: 426.485 | Formula: C22H22N2O5S
  • H donors: 0 H acceptors: 3 LogP: 3.29 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccco1)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)Oc1ccccc1C
  • InChi: 1S/C22H22N2O5S/c1-17-5-2-3-6-20(17)29-18-8-10-19(11-9-18)30(26,27)24-14-12-23(13-15-24)22(25)21-7-4-16-28-21/h2-11,16H,12-15H2,1H3
  • InChiKey: HPQBSIGGILODDH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-furyl-[4-[4-(2-methylphenoxy)phenyl]sulfonylpiperazin-1-yl]methanone
  • 2-furyl-[4-[4-(2-methylphenoxy)phenyl]sulfonyl-1-piperazinyl]methanone
  • ZINC01100386
  • 1-(2-furoyl)-4-{[4-(2-methylphenoxy)phenyl]sulfonyl}piperazine
  • MLS000088048
  • SMR000072257

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens G protein-coupled receptor 55 Starlite/ChEMBL No references
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Cryptosporidium hominis proteinx0005 Get druggable targets OG5_129301 All targets in OG5_129301
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Onchocerca volvulus Get druggable targets OG5_129301 All targets in OG5_129301
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum ko:K00142 aminoadipate-semialdehyde dehydrogenase [EC1.2.1.31], putative Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Cryptosporidium parvum phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma japonicum expressed protein Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Trichomonas vaginalis conserved hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 197 aa 22.3 %
Entamoeba histolytica hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 198 aa 28.3 %
Onchocerca volvulus 4'-phosphopantetheinyl transferase ffp   224 aa 186 aa 26.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0028 0.0096 0.5
Wolbachia endosymbiont of Brugia malayi cytochrome c2 0.0033 0.0141 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0067 0.0497 0.2053
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0163 0.1927
Onchocerca volvulus Huntingtin homolog 0.0148 0.1342 0.1205
Loa Loa (eye worm) hypothetical protein 0.0067 0.0497 0.2053
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0028 0.0096 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0177 0.0177
Plasmodium vivax SET domain protein, putative 0.0036 0.0177 0.0332
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0067 0.0497 0.5863
Loa Loa (eye worm) hypothetical protein 0.0148 0.1342 0.5549
Schistosoma mansoni hypothetical protein 0.0041 0.023 0.2717
Echinococcus granulosus carboxylesterase 5A 0.0067 0.0497 0.5863
Onchocerca volvulus 0.01 0.0847 0.0693
Loa Loa (eye worm) hypothetical protein 0.006 0.0429 0.1772
Toxoplasma gondii RNA-directed DNA polymerase 0.0263 0.2546 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.0598 0.7062
Trypanosoma brucei cytochrome c 0.0033 0.0141 0.0183
Schistosoma mansoni cytochrome c 0.0033 0.0141 0.1659
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0598 0.7062
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0429 0.1772
Entamoeba histolytica hypothetical protein 0.0028 0.0096 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.023 0.0952
Loa Loa (eye worm) cytochrome c type-1 0.0033 0.0141 0.0581
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.0965 0.9849 1
Brugia malayi Cytochrome c type-1 0.0033 0.0141 0.0198
Plasmodium vivax telomerase reverse transcriptase, putative 0.0263 0.2546 1
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.01 0.0847 1
Brugia malayi Telomerase reverse transcriptase 0.0701 0.7104 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.1342 0.5549
Brugia malayi Pre-SET motif family protein 0.0036 0.0177 0.0249
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0598 0.7062
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1303 0.5387
Brugia malayi TAR-binding protein 0.0076 0.0598 0.0842
Echinococcus granulosus L aminoadipate semialdehyde 0.01 0.0847 1
Echinococcus granulosus acetylcholinesterase 0.0067 0.0497 0.5863
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0429 0.0603
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0263 0.2546 1
Brugia malayi MH2 domain containing protein 0.0144 0.1303 0.1834
Trichomonas vaginalis set domain proteins, putative 0.0286 0.2781 0.5
Giardia lamblia Telomerase catalytic subunit 0.0263 0.2546 0.5
Onchocerca volvulus 0.0286 0.2781 0.2692
Plasmodium falciparum telomerase reverse transcriptase 0.0263 0.2546 1
Onchocerca volvulus Huntingtin homolog 0.0148 0.1342 0.1205
Echinococcus multilocularis L aminoadipate semialdehyde 0.01 0.0847 0.0847
Loa Loa (eye worm) hypothetical protein 0.0036 0.0177 0.0732
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0028 0.0096 0.5
Leishmania major telomerase reverse transcriptase, putative 0.0263 0.2546 1
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.01 0.0847 0.1193
Loa Loa (eye worm) carboxylesterase 0.0067 0.0497 0.2053
Echinococcus multilocularis acetylcholinesterase 0.0067 0.0497 0.0497
Brugia malayi hypothetical protein 0.0148 0.1342 0.189
Brugia malayi Carboxylesterase family protein 0.0067 0.0497 0.0699
Echinococcus granulosus cytochrome c 0.0033 0.0141 0.1659
Plasmodium vivax cytochrome c, putative 0.0033 0.0141 0.0183
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.023 0.0324
Brugia malayi RNA binding protein 0.0076 0.0598 0.0842
Echinococcus multilocularis carboxylesterase 5A 0.0067 0.0497 0.0497
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0429 0.0603
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0177 0.209
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0598 0.7062
Brugia malayi Carboxylesterase family protein 0.0067 0.0497 0.0699
Mycobacterium leprae conserved hypothetical protein 0.0028 0.0096 0.5
Brugia malayi Pre-SET motif family protein 0.0251 0.2419 0.3405
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.0598 0.0842
Loa Loa (eye worm) TAR-binding protein 0.0076 0.0598 0.2473
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0263 0.2546 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0598 0.7062
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0177 0.209
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0177 0.209
Loa Loa (eye worm) RNA binding protein 0.0076 0.0598 0.2473
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0028 0.0096 0.5
Trypanosoma brucei telomerase reverse transcriptase 0.0263 0.2546 1
Plasmodium falciparum cytochrome c, putative 0.0033 0.0141 0.0183
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1303 0.5387
Toxoplasma gondii cytochrome c, putative 0.0033 0.0141 0.0183
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0598 0.7062
Echinococcus multilocularis acetylcholinesterase 0.0067 0.0497 0.0497
Loa Loa (eye worm) hypothetical protein 0.01 0.0847 0.3502
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0177 0.209
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.0598 0.2473
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.2419 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.0598 0.0598
Echinococcus granulosus acetylcholinesterase 0.0067 0.0497 0.5863
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0028 0.0096 0.5
Echinococcus multilocularis cytochrome c 0.0033 0.0141 0.0141
Leishmania major cytochrome c, putative 0.0033 0.0141 0.0183
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0177 0.0177
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0177 0.0332
Leishmania major cytochrome c, putative 0.0033 0.0141 0.0183
Loa Loa (eye worm) hypothetical protein 0.0067 0.0497 0.2053
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0177 0.209

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.745621 uM PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947] ChEMBL. No reference
Potency (functional) 1.7783 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 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) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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