Detailed information for compound 834950

Basic information

Technical information
  • TDR Targets ID: 834950
  • Name: 1-[[5-[(E)-2-dimethylaminoethenyl]-3-methyl-1 ,2-oxazol-4-yl]sulfonyl]-N-(4-methoxyphenyl)p iperidine-4-carboxamide
  • MW: 448.536 | Formula: C21H28N4O5S
  • H donors: 1 H acceptors: 4 LogP: 1.8 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)NC(=O)C1CCN(CC1)S(=O)(=O)c1c(/C=C/N(C)C)onc1C
  • InChi: 1S/C21H28N4O5S/c1-15-20(19(30-23-15)11-12-24(2)3)31(27,28)25-13-9-16(10-14-25)21(26)22-17-5-7-18(29-4)8-6-17/h5-8,11-12,16H,9-10,13-14H2,1-4H3,(H,22,26)/b12-11+
  • InChiKey: XUNPCJFPIMCFCQ-VAWYXSNFSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[5-[(E)-2-dimethylaminovinyl]-3-methyl-isoxazol-4-yl]sulfonyl-N-(4-methoxyphenyl)piperidine-4-carboxamide
  • 1-[[5-[(E)-2-dimethylaminovinyl]-3-methyl-4-isoxazolyl]sulfonyl]-N-(4-methoxyphenyl)-4-piperidinecarboxamide
  • 1-[5-[(E)-2-dimethylaminovinyl]-3-methyl-isoxazol-4-yl]sulfonyl-N-(4-methoxyphenyl)isonipecotamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Loa Loa (eye worm) hypothetical protein 0.0302 0.023 0.023
Trypanosoma brucei cdc2-related kinase 1 0.0243 0.018 0.6115
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0243 0.018 0.0164
Trypanosoma cruzi cdc2-related kinase 3 0.0243 0.018 0.6115
Entamoeba histolytica protein kinase, putative 0.0378 0.0293 1
Trichomonas vaginalis cyclins, putative 0.0048 0.0017 0.0072
Schistosoma mansoni serine/threonine protein kinase 0.0243 0.018 0.0164
Echinococcus multilocularis cyclin dependent kinase 1 0.0243 0.018 0.0164
Mycobacterium leprae Probable ionic transporter integral membrane protein ChaA 0.0302 0.023 0.5
Leishmania major cyclin 0.0048 0.0017 0.0494
Trichomonas vaginalis cyclin B, putative 0.0048 0.0017 0.0072
Giardia lamblia Kinase, CMGC GSK 0.0378 0.0293 1
Trichomonas vaginalis cyclin B, putative 0.0048 0.0017 0.0072
Schistosoma mansoni serine/threonine protein kinase 0.0243 0.018 0.0164
Echinococcus granulosus cyclin dependent kinase 1 0.0243 0.018 0.0164
Echinococcus multilocularis sodium:potassium:calcium exchanger 6 0.0302 0.023 0.0214
Trichomonas vaginalis conserved hypothetical protein 0.0302 0.023 0.1297
Onchocerca volvulus Sodium\/potassium\/calcium exchanger 0.0302 0.023 0.7706
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0243 0.018 0.6115
Toxoplasma gondii manganese resistance 1 protein, putative 0.0302 0.023 0.782
Trichomonas vaginalis cyclin B, putative 0.0048 0.0017 0.0072
Giardia lamblia Kinase, CMGC GSK 0.0378 0.0293 1
Echinococcus multilocularis protein kinase shaggy 0.0378 0.0293 0.0277
Brugia malayi Protein kinase domain containing protein 0.0243 0.018 0.0447
Echinococcus granulosus cyclin dependent kinase 5 0.0243 0.018 0.0164
Plasmodium falciparum cation/H+ antiporter 0.0302 0.023 0.782
Entamoeba histolytica cell division protein kinase 2, putative 0.0243 0.018 0.5913
Loa Loa (eye worm) hypothetical protein 0.4786 0.3986 0.3986
Trypanosoma cruzi cdc2-related kinase 1 0.0243 0.018 0.6115
Brugia malayi intracellular kinase 0.0378 0.0293 0.073
Trichomonas vaginalis conserved hypothetical protein 0.0302 0.023 0.1297
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0243 0.018 0.018
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0378 0.0293 0.0277
Onchocerca volvulus 0.0378 0.0293 1
Trypanosoma cruzi cyclin, putative 0.0048 0.0017 0.0494
Loa Loa (eye worm) solute carrier family 8 1.1965 1 1
Trypanosoma cruzi cdc2-related kinase 1 0.0243 0.018 0.6115
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0378 0.0293 1
Schistosoma mansoni potassium-dependent sodium-calcium exchanger 3 4 0.0302 0.023 0.0214
Trichomonas vaginalis alpha-L-fucosidase, putative 0.211 0.1745 1
Loa Loa (eye worm) hypothetical protein 0.0237 0.0175 0.0175
Echinococcus multilocularis sodium:potassium:calcium exchanger 0.0302 0.023 0.0214
Plasmodium vivax protein kinase Crk2 0.0243 0.018 0.6115
Brugia malayi Cyclin, N-terminal domain containing protein 0.0048 0.0017 0.0036
Loa Loa (eye worm) hypothetical protein 0.003 0.0002 0.0002
Plasmodium vivax cation/H+ antiporter, putative 0.0302 0.023 0.782
Trichomonas vaginalis CMGC family protein kinase 0.0243 0.018 0.1012
Trichomonas vaginalis alpha-L-fucosidase, putative 0.211 0.1745 1
Echinococcus granulosus sodium:potassium:calcium exchanger 6 0.0302 0.023 0.0214
Trichomonas vaginalis cyclin A, putative 0.0048 0.0017 0.0072
Brugia malayi Sodium/calcium exchanger protein 0.4786 0.3986 1
Trichomonas vaginalis cyclins, putative 0.0048 0.0017 0.0072
Trichomonas vaginalis conserved hypothetical protein 0.0302 0.023 0.1297
Echinococcus granulosus cyclin dependent kinase 0.0243 0.018 0.0164
Trypanosoma cruzi CYC2-like cyclin, putative 0.0048 0.0017 0.0494
Brugia malayi cell division control protein 2 homolog 0.0243 0.018 0.0447
Trypanosoma brucei protein kinase, putative 0.0378 0.0293 1
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0048 0.0017 0.0494
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0243 0.018 0.6115
Trichomonas vaginalis CMGC family protein kinase 0.0243 0.018 0.1012
Echinococcus multilocularis cyclin dependent kinase 5 0.0243 0.018 0.0164
Echinococcus granulosus protein kinase shaggy 0.0378 0.0293 0.0277
Loa Loa (eye worm) Na/Ca eXchangers family member 0.0302 0.023 0.023
Schistosoma mansoni na/ca exchanger 0.0302 0.023 0.0214
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0243 0.018 0.018
Trichomonas vaginalis CMGC family protein kinase 0.0243 0.018 0.1012
Trypanosoma cruzi cdc2-related kinase 3 0.0243 0.018 0.6115
Entamoeba histolytica cell division protein kinase 2, putative 0.0243 0.018 0.5913
Echinococcus multilocularis cyclin dependent kinase 1 0.0243 0.018 0.0164
Entamoeba histolytica protein kinase domain containing protein 0.0378 0.0293 1
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0378 0.0293 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0378 0.0293 0.0293
Plasmodium vivax glycogen synthase kinase 3, putative 0.0378 0.0293 1
Giardia lamblia Kinase, CMGC CDK 0.0243 0.018 0.5913
Brugia malayi Na/Ca eXchangers family member (ncx-4) 0.0302 0.023 0.0571
Treponema pallidum hypothetical protein 0.0302 0.023 0.5
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0378 0.0293 0.0277
Entamoeba histolytica protein kinase domain containing protein 0.0378 0.0293 1
Trichomonas vaginalis CMGC family protein kinase 0.0378 0.0293 0.1661
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0243 0.018 0.6115
Trypanosoma cruzi cyclin, putative 0.0048 0.0017 0.0494
Mycobacterium tuberculosis Probable ionic transporter integral membrane protein ChaA 0.0302 0.023 0.5
Trypanosoma brucei mitotic cyclin 6 0.0048 0.0017 0.0494
Giardia lamblia Kinase, CMGC CDK 0.0243 0.018 0.5913
Echinococcus multilocularis sodium calcium exchanger 1.1965 1 1
Loa Loa (eye worm) hypothetical protein 0.0302 0.023 0.023
Trichomonas vaginalis cyclins, putative 0.0048 0.0017 0.0072
Brugia malayi K+-dependent Na+/Ca+ exchanger related-protein 0.0302 0.023 0.0571
Loa Loa (eye worm) hypothetical protein 0.0048 0.0017 0.0017
Trichomonas vaginalis cyclins, putative 0.0048 0.0017 0.0072
Entamoeba histolytica sodium/calcium exchanger protein, putative 0.0302 0.023 0.7706
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0243 0.018 0.018
Trypanosoma brucei cdc2-related kinase 3 0.0243 0.018 0.6115
Schistosoma mansoni hypothetical protein 0.0302 0.023 0.0214
Schistosoma mansoni sodium/calcium exchanger 1.1965 1 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0048 0.0017 0.0036
Echinococcus granulosus sodium:potassium:calcium exchanger 0.0302 0.023 0.0214
Plasmodium falciparum glycogen synthase kinase 3 0.0378 0.0293 1
Trichomonas vaginalis CMGC family protein kinase 0.0378 0.0293 0.1661
Plasmodium falciparum protein kinase 5 0.0243 0.018 0.6115
Trypanosoma cruzi cyclin 6, putative 0.0048 0.0017 0.0494
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0378 0.0293 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0378 0.0293 0.0293
Echinococcus multilocularis cyclin dependent kinase 0.0243 0.018 0.0164
Loa Loa (eye worm) hypothetical protein 0.0302 0.023 0.023
Loa Loa (eye worm) hypothetical protein 0.0048 0.0017 0.0017
Schistosoma mansoni potassium-dependent sodium-calcium exchanger 3 4 0.0302 0.023 0.0214
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0378 0.0293 0.0277
Trichomonas vaginalis cyclin B, putative 0.0048 0.0017 0.0072

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) 69.497 uM PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.0795 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.7865 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) 100 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

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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