Detailed information for compound 1229589

Basic information

Technical information
  • TDR Targets ID: 1229589
  • Name: N-(3-carbamoyl-5,5-dimethyl-4,7-dihydrothieno [4,5-d]pyran-2-yl)-N'-(3-morpholin-4-ylpropyl )oxamide
  • MW: 424.514 | Formula: C19H28N4O5S
  • H donors: 3 H acceptors: 3 LogP: 0.61 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(=O)NCCCN1CCOCC1)Nc1sc2c(c1C(=O)N)CC(OC2)(C)C
  • InChi: 1S/C19H28N4O5S/c1-19(2)10-12-13(11-28-19)29-18(14(12)15(20)24)22-17(26)16(25)21-4-3-5-23-6-8-27-9-7-23/h3-11H2,1-2H3,(H2,20,24)(H,21,25)(H,22,26)
  • InChiKey: ZOTNHJHSYHCSTQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(3-carbamoyl-5,5-dimethyl-4,7-dihydrothieno[4,5-d]pyran-2-yl)-N'-(3-morpholinopropyl)oxamide
  • N-(3-aminocarbonyl-5,5-dimethyl-4,7-dihydrothieno[4,5-d]pyran-2-yl)-N'-(3-morpholin-4-ylpropyl)ethanediamide

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 _UBC13, UbcH-ben, UbcH13 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans post-replication repair Get druggable targets OG5_127739 All targets in OG5_127739
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Leishmania mexicana ubiquitin-conjugating enzyme e2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Candida albicans ubiquitin-conjugating enzyme Get druggable targets OG5_127739 All targets in OG5_127739
Candida albicans ubiquitin conjugating enzyme Get druggable targets OG5_127739 All targets in OG5_127739
Brugia malayi Ubiquitin conjugating enzyme protein 13 Get druggable targets OG5_127739 All targets in OG5_127739
Plasmodium knowlesi ubiquitin-conjugating enzyme E2 N, putative Get druggable targets OG5_127739 All targets in OG5_127739
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N Get druggable targets OG5_127739 All targets in OG5_127739
Trypanosoma brucei gambiense ubiquitin-conjugating enzyme e2, putative,ubiquitin carrier protein, putative,ubiquitin-protein ligase, putative Get druggable targets OG5_127739 All targets in OG5_127739
Leishmania braziliensis ubiquitin-conjugating enzyme e2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein Get druggable targets OG5_127739 All targets in OG5_127739
Babesia bovis ubiquitin-conjugating enzyme E2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Brugia malayi ubiquitin conjugating enzyme protein 13 Get druggable targets OG5_127739 All targets in OG5_127739
Plasmodium berghei ubiquitin-conjugating enzyme E2 N, putative Get druggable targets OG5_127739 All targets in OG5_127739
Leishmania infantum ubiquitin-conjugating enzyme e2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Leishmania donovani ubiquitin-conjugating enzyme E2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative Get druggable targets OG5_127739 All targets in OG5_127739
Trypanosoma congolense ubiquitin-protein ligase, putative Get druggable targets OG5_127739 All targets in OG5_127739
Cryptosporidium hominis ubiquitin-conjugating enzyme Get druggable targets OG5_127739 All targets in OG5_127739
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni ubiquitin conjugating enzyme 13 Get druggable targets OG5_127739 All targets in OG5_127739
Trypanosoma brucei ubiquitin-protein ligase, putative Get druggable targets OG5_127739 All targets in OG5_127739
Schistosoma japonicum ko:K10580 ubiquitin-conjugating enzyme E2 N, putative Get druggable targets OG5_127739 All targets in OG5_127739
Leishmania major ubiquitin-conjugating enzyme e2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative Get druggable targets OG5_127739 All targets in OG5_127739
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Entamoeba histolytica ubiquitin-conjugating enzyme family protein Get druggable targets OG5_127739 All targets in OG5_127739
Echinococcus granulosus ubiquitin conjugating enzyme E2 N Get druggable targets OG5_127739 All targets in OG5_127739
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 Get druggable targets OG5_127739 All targets in OG5_127739
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 Get druggable targets OG5_127739 All targets in OG5_127739
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
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Theileria parva ubiquitin-protein ligase, putative Get druggable targets OG5_127739 All targets in OG5_127739
Neospora caninum Ubiquitin carrier protein (EC 6.3.2.-), related Get druggable targets OG5_127739 All targets in OG5_127739
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Cryptosporidium parvum ubiquitin-conjugating enzyme Get druggable targets OG5_127739 All targets in OG5_127739
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum ubiquitin-conjugating enzyme E2, putative _UBC13, UbcH-ben, UbcH13 152 aa 153 aa 32.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.8869 1
Onchocerca volvulus 0.0035 0.4403 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 0.087
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 0.087
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0046 0.6042 0.5
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0046 0.6042 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0956 0.0565
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.5665 0.5665
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0046 0.6042 0.5
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0046 0.6042 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.087
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.087
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0046 0.6042 1
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0046 0.6042 0.5
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0046 0.6042 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0651 0.0651
Echinococcus granulosus cpg binding protein 0.0037 0.4688 0.7488
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 0.087
Brugia malayi CXXC zinc finger family protein 0.0035 0.4403 0.679
Brugia malayi hypothetical protein 0.0043 0.5665 0.9261
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0956 0.0565
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.087
Entamoeba histolytica hypothetical protein 0.0043 0.5665 0.9376
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 0.087
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0046 0.6042 1
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0046 0.6042 0.5
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0046 0.6042 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.087
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0046 0.6042 0.6042
Schistosoma mansoni cpg binding protein 0.0035 0.4403 0.4403
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.5665 0.93
Schistosoma mansoni cpg binding protein 0.0037 0.4688 0.4688
Trichomonas vaginalis helicase, putative 0.0008 0.0542 0.087
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.087
Entamoeba histolytica hypothetical protein 0.0043 0.5665 0.9376
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 0.087
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0046 0.6042 1
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0046 0.6042 1
Entamoeba histolytica hypothetical protein 0.0043 0.5665 0.9376
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0542 0.087
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.087
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.087
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0127 0.0127
Schistosoma mansoni hypothetical protein 0.0043 0.5665 0.5665
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0046 0.6042 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4403 0.6778
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.5665 0.93
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0046 0.6042 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.087
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0046 0.6042 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0542 0.087
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.087
Entamoeba histolytica hypothetical protein 0.0043 0.5665 0.9376
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 0.087
Schistosoma mansoni cpg binding protein 0.0037 0.4688 0.4688
Echinococcus multilocularis cpg binding protein 0.0037 0.4688 0.7488

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.14 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155] ChEMBL. No reference
IC50 (functional) = 7.916 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182] ChEMBL. No reference
IC50 (functional) > 20 uM PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343] ChEMBL. No reference
Potency (functional) = 1.122 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) 12.9953 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 16.5113 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 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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