Detailed information for compound 1321914

Basic information

Technical information
  • TDR Targets ID: 1321914
  • Name: 4-amino-N'-(4-ethoxyphenyl)-N'-[1-(1H-indol-3 -yl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1 ,2-thiazole-3,5-dicarboxamide
  • MW: 562.64 | Formula: C28H30N6O5S
  • H donors: 4 H acceptors: 4 LogP: 3.33 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOc1ccc(cc1)N(C(c1c[nH]c2c1cccc2)C(=O)NCC1CCCO1)C(=O)c1snc(c1N)C(=O)N
  • InChi: 1S/C28H30N6O5S/c1-2-38-17-11-9-16(10-12-17)34(28(37)25-22(29)23(26(30)35)33-40-25)24(27(36)32-14-18-6-5-13-39-18)20-15-31-21-8-4-3-7-19(20)21/h3-4,7-12,15,18,24,31H,2,5-6,13-14,29H2,1H3,(H2,30,35)(H,32,36)
  • InChiKey: MCDWFIMWWUOPGU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-amino-N'-(4-ethoxyphenyl)-N'-[1-(1H-indol-3-yl)-2-oxo-2-(tetrahydrofuran-2-ylmethylamino)ethyl]isothiazole-3,5-dicarboxamide
  • 4-amino-N'-(4-ethoxyphenyl)-N'-[1-(1H-indol-3-yl)-2-oxo-2-(2-tetrahydrofuranylmethylamino)ethyl]isothiazole-3,5-dicarboxamide
  • 4-amino-N'-(4-ethoxyphenyl)-N'-[1-(1H-indol-3-yl)-2-keto-2-(tetrahydrofurfurylamino)ethyl]isothiazole-3,5-dicarboxamide
  • ASN 04453146
  • Oprea1_027421

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens _UBC13, UbcH-ben, UbcH13 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Leishmania mexicana 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
Candida albicans post-replication repair 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
Leishmania braziliensis ubiquitin-conjugating enzyme e2, 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
Babesia bovis 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 cruzi 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
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
Cryptosporidium hominis ubiquitin-conjugating enzyme 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
Schistosoma japonicum ko:K10580 ubiquitin-conjugating enzyme E2 N, 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
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 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
Schistosoma mansoni ubiquitin conjugating enzyme 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
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 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
Neospora caninum Ubiquitin carrier protein (EC 6.3.2.-), related 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
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
Trypanosoma brucei ubiquitin-protein ligase, 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
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 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
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
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0046 0.5 0.5
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0046 0.5 0.5
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0046 0.5 0.5
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0046 0.5 0.5
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0046 0.5 0.5
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0046 0.5 0.5
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0046 0.5 0.5
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0046 0.5 0.5
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0046 0.5 0.5
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0046 0.5 0.5
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0046 0.5 0.5
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0046 0.5 0.5
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0046 0.5 0.5
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0046 0.5 0.5
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0046 0.5 0.5
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0046 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5.731 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) = 11.1 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) 5.2213 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) 14.581 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (binding) 22.3872 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) 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) 39.8107 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) 125.8925 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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