Detailed information for compound 1889088

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 266.293 | Formula: C13H18N2O4
  • H donors: 2 H acceptors: 4 LogP: 2.22 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NC(=O)/C(=C(\O)/C)/C(=O)N1C1CCCCCC1
  • InChi: 1S/C13H18N2O4/c1-8(16)10-11(17)14-13(19)15(12(10)18)9-6-4-2-3-5-7-9/h9,16H,2-7H2,1H3,(H,14,17,19)/b10-8+
  • InChiKey: MODFXPWHEAJGBB-CSKARUKUSA-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 TAR DNA binding protein Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.0842 0.097
Echinococcus granulosus RNA directed DNA polymerase 0.0245 0.6615 0.6598
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0842 0.0797
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0842 0.0797
Brugia malayi serine/threonine-protein kinase PAK 7 0.018 0.4404 0.533
Trichomonas vaginalis AGC family protein kinase 0.0053 0.005 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0842 0.0797
Brugia malayi TAR-binding protein 0.0076 0.0842 0.097
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0842 0.0797
Brugia malayi Protein kinase c protein 2 0.0292 0.8219 1
Trichomonas vaginalis AGC family protein kinase 0.0053 0.005 1
Entamoeba histolytica protein kinase, putative 0.0053 0.005 0.5
Loa Loa (eye worm) TAR-binding protein 0.0076 0.0842 0.1009
Trichomonas vaginalis AGC family protein kinase 0.0053 0.005 1
Entamoeba histolytica protein kinase, putative 0.0053 0.005 0.5
Echinococcus multilocularis protein kinase c epsilon type 0.0099 0.1604 0.1562
Trichomonas vaginalis AGC family protein kinase 0.0053 0.005 1
Entamoeba histolytica protein kinase, putative 0.0053 0.005 0.5
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0099 0.1604 0.1979
Trichomonas vaginalis AGC family protein kinase 0.0053 0.005 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.0842 0.1009
Loa Loa (eye worm) hypothetical protein 0.0245 0.6615 0.8361
Trichomonas vaginalis AGC family protein kinase 0.0053 0.005 1
Echinococcus granulosus protein kinase c epsilon type 0.0099 0.1604 0.1562
Trichomonas vaginalis AGC family protein kinase 0.0053 0.005 1
Echinococcus granulosus protein kinase c iota type 0.0091 0.1337 0.1293
Echinococcus granulosus serine:threonine protein kinase PAK 4 0.0165 0.3879 0.3849
Trichomonas vaginalis AGC family protein kinase 0.0053 0.005 1
Echinococcus multilocularis serine threonine protein kinase 0.0306 0.8713 0.8707
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0344 1 1
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0254 0.6932 0.8765
Echinococcus granulosus protein kinase C gamma type 0.0306 0.8713 0.8707
Brugia malayi protein kinase C II. 0.0099 0.1604 0.1903
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0245 0.6615 0.6598
Entamoeba histolytica protein kinase, putative 0.0053 0.005 0.5
Loa Loa (eye worm) STE/STE20/PAKB protein kinase 0.018 0.4404 0.5545
Trichomonas vaginalis AGC family protein kinase 0.0053 0.005 1
Trichomonas vaginalis AGC family protein kinase 0.0053 0.005 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.0842 0.1009
Toxoplasma gondii AGC kinase 0.0053 0.005 0.5
Trypanosoma brucei rac serine-threonine kinase, putative 0.0053 0.005 0.5
Echinococcus multilocularis protein kinase c iota type 0.0091 0.1337 0.1293
Echinococcus multilocularis tar DNA binding protein 0.0076 0.0842 0.0797
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0842 0.0797
Trichomonas vaginalis AGC family protein kinase 0.0053 0.005 1
Brugia malayi RNA binding protein 0.0076 0.0842 0.097
Echinococcus multilocularis serine:threonine protein kinase PAK 4 0.0165 0.3879 0.3849
Schistosoma mansoni serine/threonine protein kinase 0.0344 1 1
Schistosoma mansoni atypical protein kinase C 0.0091 0.1337 0.1293
Loa Loa (eye worm) hypothetical protein 0.0282 0.7902 1
Schistosoma mansoni serine/threonine protein kinase 0.0099 0.1604 0.1562
Schistosoma mansoni serine/threonine protein kinase 0.0344 1 1
Echinococcus multilocularis RNA directed DNA polymerase 0.0245 0.6615 0.6598
Echinococcus granulosus tar DNA binding protein 0.0076 0.0842 0.0797

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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) 14.1254 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 67.4555 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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