Detailed information for compound 1294630

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 498.638 | Formula: C26H34N4O4S
  • H donors: 2 H acceptors: 2 LogP: 3.44 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1cc2c(cc1OCC)[nH]c(=S)n(c2=O)Cc1ccc(cc1)C(=O)NCCN(CC)CC
  • InChi: 1S/C26H34N4O4S/c1-5-29(6-2)14-13-27-24(31)19-11-9-18(10-12-19)17-30-25(32)20-15-22(33-7-3)23(34-8-4)16-21(20)28-26(30)35/h9-12,15-16H,5-8,13-14,17H2,1-4H3,(H,27,31)(H,28,35)
  • InChiKey: RWFLXRQOPOGKAX-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
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
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
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni ap endonuclease 0.0023 0.1299 0.2628
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0234 0.1806
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.2784 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.1299 1
Brugia malayi hypothetical protein 0.0043 0.2784 0.2784
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.1299 0.1299
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.1299 0.4664
Echinococcus granulosus smad 0.001 0.0375 0.1348
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0234 0.1806
Echinococcus multilocularis TGF beta signal transducer SmadC 0.001 0.0375 0.1348
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0234 0.1806
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.2784 1
Loa Loa (eye worm) nuclear factor I 0.0005 0.0061 0.0061
Echinococcus multilocularis smad 0.001 0.0375 0.1348
Brugia malayi MH2 domain containing protein 0.001 0.0375 0.0375
Schistosoma mansoni cpg binding protein 0.0037 0.2298 0.465
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.4379 1
Echinococcus granulosus Smad4 0.001 0.0375 0.1348
Echinococcus granulosus cpg binding protein 0.0037 0.2298 0.8253
Echinococcus multilocularis Smad4 0.001 0.0375 0.1348
Schistosoma mansoni Smad4 0.001 0.0375 0.0759
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0028 0.0056
Brugia malayi MH1 domain containing protein 0.0005 0.0061 0.0061
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.1299 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0234 0.1806
Onchocerca volvulus 0.0035 0.2156 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.1299 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0234 0.1806
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.1299 1
Toxoplasma gondii exonuclease III APE 0.0023 0.1299 0.2966
Entamoeba histolytica hypothetical protein 0.0043 0.2784 1
Schistosoma mansoni cpg binding protein 0.0035 0.2156 0.4363
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.1299 0.1299
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.044 0.1581
Echinococcus multilocularis cpg binding protein 0.0037 0.2298 0.8253
Schistosoma mansoni ap endonuclease 0.0023 0.1299 0.2628
Brugia malayi MH1 domain containing protein 0.001 0.0375 0.0375
Echinococcus granulosus TGF beta signal transducer SmadC 0.001 0.0375 0.1348
Loa Loa (eye worm) Smad1 0.001 0.0375 0.0375
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0234 0.1806
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.0375 0.0759
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0234 0.1806
Schistosoma mansoni cpg binding protein 0.0037 0.2298 0.465
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.2156 0.2156
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.1299 0.4664
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0234 0.1806
Loa Loa (eye worm) histone methyltransferase 0.0011 0.044 0.044
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0289 0.1037
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0289 0.1037
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0234 0.1806
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.2784 0.5634
Entamoeba histolytica hypothetical protein 0.0043 0.2784 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.1299 1
Schistosoma mansoni smad1 5 8 and 0.001 0.0375 0.0759
Brugia malayi MH1 domain containing protein 0.0005 0.0061 0.0061
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0289 0.0584
Brugia malayi MH2 domain containing protein 0.001 0.0375 0.0375
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.044 0.1581
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.1299 1
Schistosoma mansoni smad1 5 8 and 0.001 0.0375 0.0759
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0234 0.1806
Trichomonas vaginalis helicase, putative 0.0008 0.0234 0.1806
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.043 0.043
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0289 0.1037
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0289 0.1037
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0234 0.1806
Entamoeba histolytica hypothetical protein 0.0043 0.2784 1
Entamoeba histolytica hypothetical protein 0.0043 0.2784 1
Brugia malayi Smad1 0.001 0.0375 0.0375
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.1299 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0234 0.1806
Echinococcus multilocularis mothers against decapentaplegic 5 0.001 0.0375 0.1348
Loa Loa (eye worm) hypothetical protein 0.0005 0.0061 0.0061
Schistosoma mansoni hypothetical protein 0.0043 0.2784 0.5634
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.1299 0.5
Schistosoma mansoni smad 0.001 0.0375 0.0759
Schistosoma mansoni smad1 5 8 and 0.001 0.0375 0.0759
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0234 0.1806
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0234 0.1806
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.1299 0.4664
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.1299 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.1299 1
Brugia malayi MH1 domain containing protein 0.001 0.0375 0.0375
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0234 0.1806
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.1299 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.1299 1
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0375 0.0375
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0234 0.1806
Brugia malayi CXXC zinc finger family protein 0.0035 0.2156 0.2156
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0375 0.0375
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.1299 1
Echinococcus granulosus mothers against decapentaplegic 5 0.001 0.0375 0.1348
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.4942 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0234 0.1806

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1 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) 2.6169 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (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) 16.8336 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 25.929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) 63.0957 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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