Detailed information for compound 55071

Basic information

Technical information
  • TDR Targets ID: 55071
  • Name: N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N -methyl-3,3-diphenylpropanamide
  • MW: 479.457 | Formula: C26H23F6NO
  • H donors: 0 H acceptors: 1 LogP: 6.79 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N(CCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)CC(c1ccccc1)c1ccccc1
  • InChi: 1S/C26H23F6NO/c1-33(13-12-18-14-21(25(27,28)29)16-22(15-18)26(30,31)32)24(34)17-23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,14-16,23H,12-13,17H2,1H3
  • InChiKey: ZBUHIKOFVVSCIC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3,3-diphenyl-propanamide
  • N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3,3-diphenyl-propionamide
  • N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3,3-di(phenyl)propanamide
  • N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3,3-di(phenyl)propionamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tachykinin receptor 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04224 tachykinin receptor 3, putative Get druggable targets OG5_137770 All targets in OG5_137770
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 multilocularis protein kinase c iota type 0.0623 0.2952 0.2308
Echinococcus multilocularis serine:threonine protein kinase N2 0.0703 0.3423 0.2822
Loa Loa (eye worm) hypothetical protein 0.0397 0.1611 0.2111
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.0462 0.1992 0.5
Loa Loa (eye worm) hypothetical protein 0.0271 0.0863 0.113
Brugia malayi Protein kinase domain containing protein 0.0356 0.1366 0.0745
Schistosoma mansoni vav2 0.0271 0.0863 0.0028
Onchocerca volvulus 0.0835 0.4208 1
Loa Loa (eye worm) hypothetical protein 0.031 0.1091 0.143
Echinococcus granulosus RNA directed DNA polymerase 0.1144 0.6046 0.5685
Trichomonas vaginalis AGC family protein kinase 0.036 0.1391 0.1091
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0462 0.1992 1
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0356 0.1366 0.179
Loa Loa (eye worm) hypothetical protein 0.1191 0.6322 0.8284
Schistosoma mansoni serine/threonine protein kinase 0.0356 0.1366 0.0577
Loa Loa (eye worm) AGC/AKT protein kinase 0.036 0.1391 0.1823
Loa Loa (eye worm) hypothetical protein 0.1411 0.7632 1
Loa Loa (eye worm) hypothetical protein 0.0835 0.4208 0.5513
Trichomonas vaginalis AGC family protein kinase 0.036 0.1391 0.1091
Schistosoma mansoni serine/threonine protein kinase 0.181 1 1
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0401 0.1634 0.1123
Echinococcus granulosus serine:threonine protein kinase N2 0.0356 0.1366 0.0577
Trichomonas vaginalis AGC family protein kinase 0.036 0.1391 0.1091
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0401 0.1634 0.2141
Echinococcus granulosus serine:threonine protein kinase N2 0.0355 0.1357 0.0567
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.1012 0.5263 0.6896
Echinococcus granulosus protein kinase c epsilon type 0.1012 0.5263 0.483
Echinococcus granulosus NDR protein kinase 0.0356 0.1366 0.0577
Brugia malayi Hr1 repeat family protein 0.0356 0.1366 0.0745
Loa Loa (eye worm) RasGEF domain-containing protein 0.0267 0.0838 0.1097
Echinococcus multilocularis unc 13 (munc13) 0.031 0.1091 0.0277
Echinococcus multilocularis C2 calcium dependent membrane targeting 0.031 0.1091 0.0277
Schistosoma mansoni serine/threonine protein kinase 0.0356 0.1366 0.0577
Brugia malayi protein kinase C3,putative 0.0275 0.0886 0.0068
Trichomonas vaginalis AGC family protein kinase 0.036 0.1391 0.1091
Loa Loa (eye worm) AGC/NDR protein kinase 0.0356 0.1366 0.179
Loa Loa (eye worm) hypothetical protein 0.0267 0.0838 0.1097
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.0462 0.1992 0.5
Echinococcus multilocularis serine:threonine protein kinase N2 0.0356 0.1366 0.0577
Entamoeba histolytica protein kinase, putative 0.0356 0.1366 0.9545
Trypanosoma brucei farnesyl pyrophosphate synthase 0.0462 0.1992 1
Trichomonas vaginalis AGC family protein kinase 0.0356 0.1366 0.0717
Echinococcus granulosus unc 13 munc13 0.031 0.1091 0.0277
Onchocerca volvulus 0.0393 0.1586 0.3769
Trichomonas vaginalis AGC family protein kinase 0.036 0.1391 0.1091
Schistosoma mansoni serine/threonine kinase 0.0356 0.1366 0.0577
Toxoplasma gondii AGC kinase 0.0356 0.1366 0.4578
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0356 0.1366 0.0577
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.0462 0.1992 0.5
Entamoeba histolytica PH domain containing protein kinase, putative 0.0359 0.1383 0.9841
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0356 0.1366 0.179
Entamoeba histolytica protein kinase, putative 0.036 0.1391 1
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.0462 0.1992 0.5
Echinococcus granulosus protein kinase C gamma type 0.1543 0.8414 0.8269
Leishmania major farnesyl pyrophosphate synthase 0.0462 0.1992 0.5
Loa Loa (eye worm) hypothetical protein 0.1144 0.6046 0.7922
Trichomonas vaginalis AGC family protein kinase 0.0356 0.1366 0.0717
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.1195 0.6348 0.8318
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0356 0.1366 0.0577
Loa Loa (eye worm) polyprenyl synthetase 0.0462 0.1992 0.261
Loa Loa (eye worm) hypothetical protein 0.0267 0.0838 0.1097
Schistosoma mansoni protein kinase C mu 0.0401 0.1634 0.0869
Echinococcus multilocularis RNA directed DNA polymerase 0.1144 0.6046 0.5685
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0462 0.1992 1
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0462 0.1992 0.5
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0267 0.0838 0.1097
Echinococcus multilocularis serine threonine protein kinase 0.1543 0.8414 0.8269
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.0462 0.1992 0.5
Schistosoma mansoni serine/threonine protein kinase 0.1012 0.5263 0.483
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.0275 0.0886 0.0053
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0356 0.1366 0.0577
Trichomonas vaginalis AGC family protein kinase 0.036 0.1391 0.1091
Loa Loa (eye worm) hypothetical protein 0.0267 0.0838 0.1097
Brugia malayi p70 ribosomal S6 kinase beta 0.0356 0.1366 0.0745
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0356 0.1366 0.0577
Trichomonas vaginalis AGC family protein kinase 0.036 0.1391 0.1091
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0462 0.1992 1
Loa Loa (eye worm) hypothetical protein 0.0267 0.0838 0.1097
Loa Loa (eye worm) Ras association domain family 1 isoform A 0.0267 0.0838 0.1097
Loa Loa (eye worm) hypothetical protein 0.0267 0.0838 0.1097
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0462 0.1992 0.5
Brugia malayi protein kinase C II. 0.1012 0.5263 0.6236
Brugia malayi Protein kinase domain containing protein 0.036 0.1391 0.078
Echinococcus granulosus C2 calcium dependent membrane targeting 0.031 0.1091 0.0277
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0356 0.1366 0.179
Echinococcus multilocularis serine:threonine protein kinase 38 0.0356 0.1366 0.0577
Loa Loa (eye worm) RhoGAP domain-containing protein 0.0267 0.0838 0.1097
Schistosoma mansoni serine/threonine protein kinase 0.181 1 1
Loa Loa (eye worm) AGC/PKN protein kinase 0.0356 0.1366 0.179
Loa Loa (eye worm) hypothetical protein 0.0835 0.4208 0.5513
Echinococcus granulosus protein kinase c iota type 0.0623 0.2952 0.2308
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0356 0.1366 0.0577
Onchocerca volvulus 0.031 0.1091 0.2594
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.1144 0.6046 0.5685
Giardia lamblia Farnesyl diphosphate synthase 0.0462 0.1992 0.5
Loa Loa (eye worm) hypothetical protein 0.1102 0.5793 0.7591
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0356 0.1366 0.179
Brugia malayi Protein kinase domain containing protein 0.0356 0.1366 0.0745
Brugia malayi Protein kinase c protein 2 0.1462 0.7934 1
Loa Loa (eye worm) hypothetical protein 0.0393 0.1586 0.2078
Onchocerca volvulus 0.0397 0.1611 0.3829
Schistosoma mansoni serine/threonine protein kinase 0.0275 0.0886 0.0053
Entamoeba histolytica protein kinase, putative 0.0356 0.1366 0.9545
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0356 0.1366 0.0577
Schistosoma mansoni farnesyl pyrophosphate synthase 0.0462 0.1992 0.126
Schistosoma mansoni unc-13 (munc13) 0.031 0.1091 0.0277
Echinococcus granulosus myotubularin protein 13 0.0271 0.0863 0.0028
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.0462 0.1992 0.126
Loa Loa (eye worm) raf kinase 0.0267 0.0838 0.1097
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.0462 0.1992 1
Loa Loa (eye worm) hypothetical protein 0.0835 0.4208 0.5513
Schistosoma mansoni protein kinase C 0.031 0.1091 0.0277
Brugia malayi C1-like domain containing protein 0.0401 0.1634 0.1123
Brugia malayi Pleckstrin Homology Domain 0.0271 0.0863 0.0036
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0134 0.0048 0.0063
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.0275 0.0886 0.0053
Echinococcus multilocularis myotubularin protein 13 0.0271 0.0863 0.0028
Echinococcus multilocularis Protein kinase C, brain isozyme 0.181 1 1
Loa Loa (eye worm) hypothetical protein 0.0267 0.0838 0.1097
Echinococcus multilocularis protein kinase c epsilon type 0.1012 0.5263 0.483
Brugia malayi Polyprenyl synthetase family protein 0.0462 0.1992 0.1627
Trichomonas vaginalis AGC family protein kinase 0.0356 0.1366 0.0717
Schistosoma mansoni serine/threonine protein kinase 0.0356 0.1366 0.0577
Schistosoma mansoni unc-13 (munc13) 0.031 0.1091 0.0277
Schistosoma mansoni atypical protein kinase C 0.0623 0.2952 0.2308
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0275 0.0886 0.1161
Echinococcus granulosus farnesyl pyrophosphate synthase 0.0462 0.1992 0.126
Brugia malayi Protein kinase domain containing protein 0.0275 0.0886 0.0068
Schistosoma mansoni serine/threonine protein kinase 0.0275 0.0886 0.0053
Entamoeba histolytica protein kinase, putative 0.036 0.1391 1
Schistosoma mansoni serine/threonine protein kinase 0.0356 0.1366 0.0577
Trichomonas vaginalis AGC family protein kinase 0.036 0.1391 0.1091

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 10 nM Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells ChEMBL. No reference
IC50 (binding) = 10 nM Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells 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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