Detailed information for compound 1386041

Basic information

Technical information
  • TDR Targets ID: 1386041
  • Name: ethyl 1-[(2-hydroxy-4-oxochromen-3-yl)methyl] piperidine-4-carboxylate
  • MW: 331.363 | Formula: C18H21NO5
  • H donors: 1 H acceptors: 3 LogP: 1.96 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1CCN(CC1)Cc1c(O)oc2c(c1=O)cccc2
  • InChi: 1S/C18H21NO5/c1-2-23-17(21)12-7-9-19(10-8-12)11-14-16(20)13-5-3-4-6-15(13)24-18(14)22/h3-6,12,22H,2,7-11H2,1H3
  • InChiKey: FBVNVVXFKUIVAS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 1-[(2-hydroxy-4-oxo-chromen-3-yl)methyl]piperidine-4-carboxylate
  • 1-[(2-hydroxy-4-oxo-3-chromenyl)methyl]-4-piperidinecarboxylic acid ethyl ester
  • 1-[(2-hydroxy-4-keto-chromen-3-yl)methyl]isonipecotic acid ethyl ester
  • SMR000292826
  • ethyl 1-[(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-4-piperidinecarboxylate
  • ST5428026
  • MLS000662302

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens solute carrier family 5 (sodium/choline cotransporter), member 7 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni high-affinity choline transporter Get druggable targets OG5_131601 All targets in OG5_131601
Brugia malayi GH02984p Get druggable targets OG5_131601 All targets in OG5_131601
Echinococcus multilocularis high affinity choline transporter 1 Get druggable targets OG5_131601 All targets in OG5_131601
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131601 All targets in OG5_131601
Schistosoma japonicum IPR001734,Na+/solute symporter,domain-containing Get druggable targets OG5_131601 All targets in OG5_131601
Schistosoma japonicum High affinity choline transporter 1, putative Get druggable targets OG5_131601 All targets in OG5_131601
Echinococcus granulosus high affinity choline transporter 1 Get druggable targets OG5_131601 All targets in OG5_131601
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
Schistosoma mansoni high-affinity choline transporter 0.042 1 1
Leishmania major thymidine kinase, putative 0.026 0.395 0.5
Entamoeba histolytica thymidine kinase, putative 0.026 0.395 0.5
Trypanosoma cruzi thymidine kinase, putative 0.026 0.395 0.5
Onchocerca volvulus 0.0156 0 0.5
Echinococcus multilocularis high affinity choline transporter 1 0.042 1 1
Trichomonas vaginalis thymidine kinase, putative 0.026 0.395 0.5
Trichomonas vaginalis thymidine kinase, putative 0.026 0.395 0.5
Trypanosoma brucei thymidine kinase 0.026 0.395 0.5
Loa Loa (eye worm) hypothetical protein 0.042 1 1
Trichomonas vaginalis thymidine kinase, putative 0.026 0.395 0.5
Trypanosoma cruzi thymidine kinase, putative 0.026 0.395 0.5
Giardia lamblia Thymidine kinase 0.026 0.395 0.5
Echinococcus granulosus high affinity choline transporter 1 0.042 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 6.906523225 uM PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222] ChEMBL. No reference
Potency (functional) 20.5878 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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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