Detailed information for compound 1312968

Basic information

Technical information
  • TDR Targets ID: 1312968
  • Name: ethyl 1-(cyclopropylmethyl)-4-[[2-(trifluorom ethyl)phenyl]methyl]piperidine-4-carboxylate
  • MW: 369.421 | Formula: C20H26F3NO2
  • H donors: 0 H acceptors: 1 LogP: 4.38 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1(CCN(CC1)CC1CC1)Cc1ccccc1C(F)(F)F
  • InChi: 1S/C20H26F3NO2/c1-2-26-18(25)19(9-11-24(12-10-19)14-15-7-8-15)13-16-5-3-4-6-17(16)20(21,22)23/h3-6,15H,2,7-14H2,1H3
  • InChiKey: PYIGYHJNFCNPIB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(cyclopropylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-4-piperidinecarboxylic acid ethyl ester
  • 1-(cyclopropylmethyl)-4-[2-(trifluoromethyl)benzyl]isonipecotic acid ethyl ester
  • MLS000734804
  • SMR000319392
  • ethyl 1-(cyclopropylmethyl)-4-[2-(trifluoromethyl)benzyl]piperidine-4-carboxylate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor 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
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0051 0.5217 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0051 0.5217 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0051 0.5217 0.5
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0051 0.5217 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0051 0.5217 0.5
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0051 0.5217 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0051 0.5217 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0051 0.5217 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0051 0.5217 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0051 0.5217 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0051 0.5217 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 1 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0051 0.5217 0.5
Brugia malayi isocitrate dehydrogenase 0.0051 0.5217 0.5217
Echinococcus multilocularis isocitrate dehydrogenase 0.0051 0.5217 0.5
Loa Loa (eye worm) isocitrate dehydrogenase 0.0051 0.5217 0.5217
Brugia malayi Isocitrate dehydrogenase 0.0051 0.5217 0.5217
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0051 0.5217 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0051 0.5217 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0051 0.5217 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0051 0.5217 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.6891 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) 15.8489 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] 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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