Detailed information for compound 1869255

Basic information

Technical information
  • TDR Targets ID: 1869255
  • Name: [(2S)-1-[3-(ethyl-propan-2-ylcarbamoyl)-5-met hylphenoxy]propan-2-yl]-pyridin-4-ylazanium; 4-methylbenzenesulfonate
  • MW: 527.675 | Formula: C28H37N3O5S
  • H donors: 2 H acceptors: 5 LogP: 4.96 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1ccc(cc1)S(=O)(=O)O.CCN(C(=O)c1cc(OC[C@@H](Nc2ccncc2)C)cc(c1)C)C(C)C
  • InChi: 1S/C21H29N3O2.C7H8O3S/c1-6-24(15(2)3)21(25)18-11-16(4)12-20(13-18)26-14-17(5)23-19-7-9-22-10-8-19;1-6-2-4-7(5-3-6)11(8,9)10/h7-13,15,17H,6,14H2,1-5H3,(H,22,23);2-5H,1H3,(H,8,9,10)/t17-;/m0./s1
  • InChiKey: DGYJWEFQVJQFIA-LMOVPXPDSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [(1S)-2-[3-(ethyl-isopropyl-carbamoyl)-5-methyl-phenoxy]-1-methyl-ethyl]-(4-pyridyl)ammonium; 4-methylbenzenesulfonate
  • [(1S)-2-[3-[(ethyl-isopropylamino)-oxomethyl]-5-methylphenoxy]-1-methylethyl]-(4-pyridyl)ammonium; 4-methylbenzenesulfonate
  • [(2S)-1-[3-(ethyl-propan-2-yl-carbamoyl)-5-methyl-phenoxy]propan-2-yl]-pyridin-4-yl-azanium; 4-methylbenzenesulfonate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens jun proto-oncogene Starlite/ChEMBL No references
Homo sapiens nuclear factor of kappa light polypeptide gene enhancer in B-cells 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis jun protein Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus granulosus jun protein Get druggable targets OG5_131442 All targets in OG5_131442
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131442 All targets in OG5_131442
Brugia malayi bZIP transcription factor family protein Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus granulosus Basic leucine zipper bZIP transcription factor Get druggable targets OG5_131442 All targets in OG5_131442
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0101 1 1
Loa Loa (eye worm) hypothetical protein 0.0099 0.9669 1
Echinococcus granulosus Ankyrin 0.0018 0.0018 0.0018
Schistosoma mansoni hypothetical protein 0.0082 0.774 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0101 1 1
Onchocerca volvulus 0.008 0.7409 0.5
Echinococcus granulosus nuclear factor of activated T cells 5 0.0089 0.8515 0.8515
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0089 0.8515 0.8515
Echinococcus multilocularis Ankyrin 0.0018 0.0018 0.0018
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0018 0.0018 0.0023
Echinococcus multilocularis jun protein 0.0101 1 1
Echinococcus granulosus jun protein 0.0101 1 1
Schistosoma mansoni jun-related protein 0.0082 0.774 1
Brugia malayi hypothetical protein 0.008 0.7409 0.7409

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 13.6492 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the NFkB signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.6492 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the AP-1 signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 34.2853 uM PubChem BioAssay: Tox21. qHTS assay for small molecule activators of the heat shock response signaling pathway. (Class of assay: confirmatory) 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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