Detailed information for compound 1526492

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 502.603 | Formula: C24H26N2O6S2
  • H donors: 1 H acceptors: 3 LogP: 2.95 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1c(sc2c1cc1OCOc1c2)c1ccc(cc1)S(=O)(=O)C)NCCCN1CCOCC1
  • InChi: 1S/C24H26N2O6S2/c1-34(28,29)17-5-3-16(4-6-17)23-22(18-13-19-20(32-15-31-19)14-21(18)33-23)24(27)25-7-2-8-26-9-11-30-12-10-26/h3-6,13-14H,2,7-12,15H2,1H3,(H,25,27)
  • InChiKey: XCXDCTWFAJESPM-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 _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
Leishmania donovani ubiquitin-conjugating enzyme E2, 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 braziliensis ubiquitin-conjugating enzyme e2, putative 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
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Schistosoma mansoni ubiquitin conjugating enzyme 13 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 post-replication repair 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
Trichomonas vaginalis 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
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 infantum ubiquitin-conjugating enzyme e2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Theileria parva ubiquitin-protein ligase, 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
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 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
Plasmodium knowlesi ubiquitin-conjugating enzyme E2 N, 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
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, 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
Trypanosoma congolense ubiquitin-protein ligase, 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
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 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
Cryptosporidium parvum ubiquitin-conjugating enzyme 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
Loa Loa (eye worm) 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
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 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 major ubiquitin-conjugating enzyme e2, putative 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
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
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0153 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0153 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0153 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0153 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0153 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0153 1 1
Brugia malayi nuclear receptor NHR-88 0.0153 1 1
Schistosoma mansoni thyroid hormone receptor 0.0153 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0153 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0153 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0153 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0153 1 1
Echinococcus granulosus FTZ F1 alpha 0.0153 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0153 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0153 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0153 1 1
Loa Loa (eye worm) hypothetical protein 0.0153 1 1
Loa Loa (eye worm) hypothetical protein 0.0153 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0153 1 1
Schistosoma mansoni thyroid hormone receptor 0.0153 1 1
Loa Loa (eye worm) hypothetical protein 0.0153 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0153 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0153 1 1
Brugia malayi nuclear hormone receptor 0.0153 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0153 1 1
Schistosoma mansoni coup transcription factor 0.0153 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0153 1 1
Loa Loa (eye worm) hypothetical protein 0.0153 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0153 1 1
Schistosoma mansoni nuclear hormone receptor 0.0153 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0153 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0153 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0153 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0153 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0153 1 1
Loa Loa (eye worm) hypothetical protein 0.0153 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0153 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0153 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0153 1 1
Loa Loa (eye worm) hypothetical protein 0.0153 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0153 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0153 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0153 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0153 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0153 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0153 1 1
Loa Loa (eye worm) hypothetical protein 0.0153 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0153 1 1
Onchocerca volvulus 0.0153 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0153 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0153 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0153 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0153 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0153 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0153 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0153 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0153 1 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0153 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0153 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0153 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0153 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0153 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0153 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0153 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0153 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0153 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0153 1 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0153 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0153 1 1
Brugia malayi steroid hormone receptor 0.0153 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 18.638 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
IC50 (functional) > 20 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
Potency (functional) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.6795 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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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