Detailed information for compound 1454436

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 482.501 | Formula: C26H27FN2O6
  • H donors: 1 H acceptors: 3 LogP: 2.83 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)C1N(CCCN2CCOCC2)C(=O)C(=C1C(=O)c1ccc2c(c1)OCCO2)O
  • InChi: 1S/C26H27FN2O6/c27-19-5-2-17(3-6-19)23-22(24(30)18-4-7-20-21(16-18)35-15-14-34-20)25(31)26(32)29(23)9-1-8-28-10-12-33-13-11-28/h2-7,16,23,31H,1,8-15H2
  • InChiKey: YYFOBWJAOWYVKT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Schistosoma mansoni Thioredoxin glutathione reductase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Plasmodium knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum MGC84926 protein, related Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Loa Loa (eye worm) thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Thioredoxin glutathione reductase   598 aa 533 aa 50.8 %
Neospora caninum glutathione reductase, putative Thioredoxin glutathione reductase   598 aa 532 aa 34.6 %
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin glutathione reductase   598 aa 555 aa 33.5 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin glutathione reductase   598 aa 513 aa 25.0 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin glutathione reductase   598 aa 512 aa 28.3 %
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 538 aa 25.3 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin glutathione reductase   598 aa 537 aa 24.2 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 518 aa 22.0 %
Neospora caninum hypothetical protein Thioredoxin glutathione reductase   598 aa 485 aa 30.5 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 521 aa 21.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.2918 0.2985
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0256 0.3136
Toxoplasma gondii thioredoxin reductase 0.0046 0.2918 0.5985
Brugia malayi Thioredoxin reductase 0.0046 0.2918 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.2144 0.6865
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.7038 0.8837
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0256 0.3136
Trichomonas vaginalis mercuric reductase, putative 0.0016 0.0817 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0256 0.3136
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.2961 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0256 0.3136
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.7856 1
Brugia malayi glutathione reductase 0.0046 0.2918 1
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.2918 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.4881 0.4854
Loa Loa (eye worm) glutathione reductase 0.0046 0.2918 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0817 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0256 0.3136
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0817 0.5
Plasmodium falciparum glutathione reductase 0.0046 0.2918 1
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0012 0.0522 0.0295
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.7038 0.8837
Trichomonas vaginalis glutathione reductase, putative 0.0016 0.0817 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0016 0.0817 0.1915
Schistosoma mansoni cpg binding protein 0.0037 0.2283 0.2242
Plasmodium vivax glutathione reductase, putative 0.0046 0.2918 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0256 0.3136
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0016 0.0817 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0256 0.3136
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0458 0.0561
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.2144 0.6853
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0016 0.0817 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.7856 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0256 0.3136
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.031 0.0258
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.7038 0.8837
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0256 0.3136
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0016 0.0817 0.5
Plasmodium falciparum thioredoxin reductase 0.0046 0.2918 1
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0012 0.0522 0.0295
Trichomonas vaginalis helicase, putative 0.0008 0.0256 0.3136
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.2918 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0256 0.3136
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0256 0.3136
Treponema pallidum NADH oxidase 0.0016 0.0817 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.2961 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0458 0.0561
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0016 0.0817 0.1493
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0256 0.3136
Trypanosoma brucei trypanothione reductase 0.0046 0.2918 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.7856 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0016 0.0817 0.5
Echinococcus granulosus cpg binding protein 0.0037 0.2283 0.7443
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.7856 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.4328 1
Mycobacterium tuberculosis Probable reductase 0.0104 0.7038 0.8837
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0256 0.3136
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0016 0.0817 0.1915
Onchocerca volvulus 0.0035 0.2144 0.5
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0016 0.0817 0.0768
Schistosoma mansoni cpg binding protein 0.0035 0.2144 0.2102
Giardia lamblia NADH oxidase lateral transfer candidate 0.0016 0.0817 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0256 0.3136
Leishmania major trypanothione reductase 0.0046 0.2918 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.7038 0.8837
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0256 0.3136
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0256 0.3136
Echinococcus multilocularis cpg binding protein 0.0037 0.2283 0.7443
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.2918 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0256 0.3136
Schistosoma mansoni cpg binding protein 0.0037 0.2283 0.2242
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.7038 0.8837

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.3162 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) = 1 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 10.4179 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) 22.3872 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 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) 89.1251 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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