Detailed information for compound 1453230

Basic information

Technical information
  • TDR Targets ID: 1453230
  • Name: [5-[(4-chlorophenyl)methylsulfinylmethyl]fura n-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl ]methanone
  • MW: 471.011 | Formula: C25H27ClN2O3S
  • H donors: 1 H acceptors: 2 LogP: 5.23 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][S+](Cc1ccc(o1)C(=O)N1CCN(CC1)c1cccc(c1C)C)Cc1ccc(cc1)Cl
  • InChi: 1S/C25H27ClN2O3S/c1-18-4-3-5-23(19(18)2)27-12-14-28(15-13-27)25(29)24-11-10-22(31-24)17-32(30)16-20-6-8-21(26)9-7-20/h3-11H,12-17H2,1-2H3
  • InChiKey: RLCWKPIUIKQGMO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [5-[(4-chlorophenyl)methylsulfinylmethyl]-2-furyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
  • [5-[(4-chlorophenyl)methylsulfinylmethyl]-2-furyl]-[4-(2,3-dimethylphenyl)-1-piperazinyl]methanone
  • [5-[(4-chlorobenzyl)sulfinylmethyl]-2-furyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens K(lysine) acetyltransferase 2A Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii histone acetyltransferase GCN5-related Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium knowlesi histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum Bromodomain containing protein, related Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Toxoplasma gondii histone lysine acetyltransferase GCN5-B Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K06062 p300/CBP-associated factor, putative Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Entamoeba histolytica acetyltransferase, GNAT family Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Theileria parva histone acetyltransferase Gcn5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium berghei histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Toxoplasma gondii histone lysine acetyltransferase GCN5-A Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi acetyltransferase, GNAT family protein Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_127781 All targets in OG5_127781
Babesia bovis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum hypothetical protein Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium parvum GCN5 like acetylase + bromodomain Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium falciparum histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium vivax histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium hominis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Giardia lamblia Histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0911 0.0911
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0181 0.5
Schistosoma mansoni hypothetical protein 0.0052 0.1386 0.1386
Brugia malayi RNA binding protein 0.007 0.2435 0.2711
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.8055 0.8055
Loa Loa (eye worm) hypothetical protein 0.0056 0.161 0.1719
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0164 0.7695 0.904
Brugia malayi acetyltransferase, GNAT family protein 0.0178 0.8493 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0052 0.1386 0.1449
Loa Loa (eye worm) hypothetical protein 0.0052 0.1386 0.1449
Leishmania major hypothetical protein, conserved 0.003 0.0181 0.5
Brugia malayi TAR-binding protein 0.007 0.2435 0.2711
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0181 0.5
Echinococcus multilocularis GPCR, family 2 0.0052 0.1386 0.1386
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0054 0.1528 1
Giardia lamblia Histone acetyltransferase GCN5 0.0047 0.1125 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0076 0.2771 0.2771
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0052 0.1386 0.1386
Schistosoma mansoni hypothetical protein 0.0205 1 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0054 0.1528 1
Schistosoma mansoni hypothetical protein 0.0052 0.1386 0.1386
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0054 0.1528 1
Brugia malayi PHD-finger family protein 0.0034 0.0403 0.0267
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0076 0.2771 0.2771
Schistosoma mansoni tar DNA-binding protein 0.007 0.2435 0.2435
Trichomonas vaginalis bromodomain-containing protein, putative 0.0054 0.1528 0.5
Schistosoma mansoni tar DNA-binding protein 0.007 0.2435 0.2435
Loa Loa (eye worm) hypothetical protein 0.0085 0.3279 0.3728
Schistosoma mansoni hypothetical protein 0.0112 0.4775 0.4775
Echinococcus granulosus GPCR family 2 0.0052 0.1386 0.1386
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0181 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0052 0.1386 0.1386
Brugia malayi Latrophilin receptor protein 2 0.0052 0.1386 0.1449
Schistosoma mansoni hypothetical protein 0.0052 0.1386 0.1386
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0178 0.8493 0.8493
Brugia malayi latrophilin 2 splice variant baaae 0.0112 0.4775 0.5527
Plasmodium falciparum histone acetyltransferase GCN5 0.0047 0.1125 1
Schistosoma mansoni hypothetical protein 0.0205 1 1
Schistosoma mansoni tar DNA-binding protein 0.007 0.2435 0.2435
Brugia malayi Calcitonin receptor-like protein seb-1 0.0164 0.7695 0.904
Loa Loa (eye worm) TAR-binding protein 0.007 0.2435 0.2711
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0178 0.8493 0.8493
Schistosoma mansoni hypothetical protein 0.0052 0.1386 0.1386
Schistosoma mansoni tar DNA-binding protein 0.007 0.2435 0.2435
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.007 0.2435 0.2711
Echinococcus granulosus zinc finger protein 0.0028 0.004 0.004
Loa Loa (eye worm) hypothetical protein 0.0164 0.7695 0.904
Echinococcus multilocularis geminin 0.0205 1 1
Schistosoma mansoni zinc finger protein 0.0028 0.004 0.004
Echinococcus multilocularis zinc finger protein 0.0028 0.004 0.004
Brugia malayi Bromodomain containing protein 0.0051 0.1314 0.1363
Echinococcus granulosus histone acetyltransferase KAT2B 0.0054 0.1528 0.1528
Loa Loa (eye worm) hypothetical protein 0.0046 0.1077 0.1078
Brugia malayi Bromodomain containing protein 0.0095 0.3812 0.4369
Loa Loa (eye worm) hypothetical protein 0.0112 0.4775 0.5527
Loa Loa (eye worm) hypothetical protein 0.0053 0.148 0.1563
Echinococcus granulosus tar DNA binding protein 0.007 0.2435 0.2435
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0052 0.1386 0.1386
Echinococcus multilocularis tar DNA binding protein 0.007 0.2435 0.2435
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0911 0.0911
Entamoeba histolytica acetyltransferase, GNAT family 0.0047 0.1125 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0052 0.1386 0.1449
Brugia malayi RNA recognition motif domain containing protein 0.007 0.2435 0.2711
Schistosoma mansoni tar DNA-binding protein 0.007 0.2435 0.2435
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0054 0.1528 0.5
Loa Loa (eye worm) acetyltransferase 0.0178 0.8493 1
Schistosoma mansoni bromodomain containing protein 0.0081 0.3015 0.3015
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0052 0.1386 0.1386
Loa Loa (eye worm) RNA binding protein 0.007 0.2435 0.2711
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0164 0.7695 0.904

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) 69.489 uM PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.1413 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 8.1995 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.9185 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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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