Detailed information for compound 28146

Basic information

Technical information
  • TDR Targets ID: 28146
  • Name: 4-phenyl-4-[[3-(trifluoromethyl)phenyl]methox ymethyl]piperidine
  • MW: 349.39 | Formula: C20H22F3NO
  • H donors: 1 H acceptors: 0 LogP: 4.27 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(c1cccc(c1)COCC1(CCNCC1)c1ccccc1)(F)F
  • InChi: 1S/C20H22F3NO/c21-20(22,23)18-8-4-5-16(13-18)14-25-15-19(9-11-24-12-10-19)17-6-2-1-3-7-17/h1-8,13,24H,9-12,14-15H2
  • InChiKey: DZUQXMNESQQMDK-UHFFFAOYSA-N  

Network

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Synonyms

  • 4-phenyl-4-[[3-(trifluoromethyl)benzyl]oxymethyl]piperidine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tachykinin receptor 1 Starlite/ChEMBL 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
Entamoeba histolytica cysteine protease, putative 0.0211 0.0961 0.0027
Schistosoma mansoni cathepsin F (C01 family) 0.0379 0.2627 0.2627
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0379 0.2627 0.8287
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0379 0.2627 0.2589
Echinococcus granulosus cathepsin L cysteine protease 0.0211 0.0961 0.0915
Schistosoma mansoni cathepsin F (C01 family) 0.0264 0.1491 0.1491
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0379 0.2627 0.8287
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0379 0.2627 0.8287
Brugia malayi Cathepsin L-like cysteine proteinase 0.0264 0.1491 0.1491
Leishmania major cathepsin L-like protease 0.0379 0.2627 0.8287
Loa Loa (eye worm) DEAH box polypeptide 35 0.0401 0.2837 0.2837
Entamoeba histolytica cysteine proteinase 2 0.0211 0.0961 0.0027
Plasmodium falciparum cysteine proteinase falcipain 1 0.0211 0.0961 0.0027
Loa Loa (eye worm) hypothetical protein 0.0115 0.0013 0.0013
Giardia lamblia Cathepsin B precursor 0.0414 0.2972 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0379 0.2627 0.8287
Onchocerca volvulus 0.0379 0.2627 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0379 0.2627 0.2589
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.1125 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0379 0.2627 0.8287
Loa Loa (eye worm) hypothetical protein 0.021 0.0957 0.0957
Onchocerca volvulus 0.0379 0.2627 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.1125 1 1
Brugia malayi Probable ATP-dependent helicase DHX35 0.0401 0.2837 0.2837
Onchocerca volvulus 0.0379 0.2627 1
Loa Loa (eye worm) hypothetical protein 0.1125 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0211 0.0961 0.0027
Entamoeba histolytica cysteine protease, putative 0.0211 0.0961 0.0027
Brugia malayi Papain family cysteine protease containing protein 0.0379 0.2627 0.2627
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0379 0.2627 0.2589
Brugia malayi Papain family cysteine protease containing protein 0.0211 0.0961 0.0961
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0161 0.047 0.047
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0379 0.2627 0.8287
Entamoeba histolytica cysteine protease, putative 0.0211 0.0961 0.0027
Onchocerca volvulus 0.0379 0.2627 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0211 0.0961 0.0023
Plasmodium vivax RNA helicase-1, putative 0.021 0.0957 0.3611
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0414 0.2972 1
Plasmodium vivax vivapain-2 0.0379 0.2627 1
Entamoeba histolytica cysteine protease, putative 0.0211 0.0961 0.0027
Giardia lamblia Cathepsin B precursor 0.0414 0.2972 1
Trypanosoma cruzi cysteine peptidase, putative 0.0379 0.2627 0.2618
Brugia malayi Cathepsin L-like precursor 0.0379 0.2627 0.2627
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0379 0.2627 0.8287
Onchocerca volvulus 0.0264 0.1491 0.4736
Echinococcus granulosus eukaryotic initiation factor 4A III 0.021 0.0957 0.091
Leishmania major cathepsin L-like protease 0.0379 0.2627 0.8287
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0379 0.2627 0.2627
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0211 0.0961 0.0023
Echinococcus granulosus cathepsin L 0.0211 0.0961 0.0915
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0379 0.2627 0.8287
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0211 0.0961 0.0961
Brugia malayi Papain family cysteine protease containing protein 0.0211 0.0961 0.0961
Leishmania major cathepsin L-like protease 0.0379 0.2627 0.8287
Loa Loa (eye worm) hypothetical protein 0.0379 0.2627 0.2627
Onchocerca volvulus Cathepsin F homolog 0.0379 0.2627 1
Loa Loa (eye worm) hypothetical protein 0.0264 0.1491 0.1491
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0379 0.2627 0.8287
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0211 0.0961 0.0023
Entamoeba histolytica cysteine proteinase, putative 0.0379 0.2627 1
Brugia malayi Cathepsin L-like precursor 0.0379 0.2627 0.2627
Leishmania major cathepsin L-like protease 0.0379 0.2627 0.8287
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0379 0.2627 0.8287
Entamoeba histolytica cysteine protease, putative 0.0211 0.0961 0.0027
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.021 0.0957 0.0957
Onchocerca volvulus Cathepsin L homolog 0.0379 0.2627 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0379 0.2627 0.2589
Loa Loa (eye worm) hypothetical protein 0.0115 0.0013 0.0013
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0379 0.2627 0.8287
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0379 0.2627 0.8287
Loa Loa (eye worm) cysteine protease 0.0379 0.2627 0.2627
Leishmania major cathepsin L-like protease 0.0379 0.2627 0.8287
Trypanosoma cruzi cysteine peptidase, putative 0.0379 0.2627 0.2618
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0379 0.2627 0.8287
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0379 0.2627 0.8287
Trypanosoma cruzi cysteine peptidase, putative 0.0379 0.2627 0.2618
Brugia malayi Cathepsin L-like precursor 0.0379 0.2627 0.2627
Echinococcus granulosus cathepsin b 0.1125 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0379 0.2627 0.8287
Echinococcus granulosus cathepsin b 0.1125 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0379 0.2627 0.8287
Entamoeba histolytica cysteine protease, putative 0.0211 0.0961 0.0027
Plasmodium vivax vivapain-3 0.0211 0.0961 0.3629
Loa Loa (eye worm) hypothetical protein 0.0264 0.1491 0.1491
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.1125 1 1
Trypanosoma cruzi cruzipain precursor, putative 0.0379 0.2627 0.2618
Echinococcus multilocularis cysteine protease 0.0379 0.2627 0.2589
Echinococcus multilocularis eukaryotic initiation factor 4A 0.021 0.0957 0.091
Loa Loa (eye worm) hypothetical protein 0.0161 0.047 0.047
Entamoeba histolytica cysteine protease, putative 0.0211 0.0961 0.0027
Plasmodium vivax vivapain-2 0.0379 0.2627 1
Schistosoma mansoni cathepsin F (C01 family) 0.0379 0.2627 0.2627
Brugia malayi cathepsin F-like cysteine proteinase 0.0115 0.0013 0.0013
Trypanosoma brucei cysteine peptidase C (CPC) 0.0414 0.2972 1
Plasmodium vivax vivapain-1 0.0211 0.0961 0.3629
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0379 0.2627 0.8287
Loa Loa (eye worm) hypothetical protein 0.0264 0.1491 0.1491
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.1125 1 1
Entamoeba histolytica cysteine protease, putative 0.0379 0.2627 1
Loa Loa (eye worm) cathepsin B 0.0414 0.2972 0.2972
Leishmania major cathepsin L-like protease 0.0379 0.2627 0.8287
Leishmania major cathepsin L-like protease 0.0379 0.2627 0.8287
Loa Loa (eye worm) fibroinase 0.0379 0.2627 0.2627
Toxoplasma gondii cathepsin CPL 0.0379 0.2627 0.8287
Echinococcus granulosus cathepsin l1 0.0264 0.1491 0.1448
Onchocerca volvulus Cathepsin L homolog 0.0379 0.2627 1
Entamoeba histolytica cysteine protease, putative 0.0211 0.0961 0.0027
Entamoeba histolytica cysteine proteinase, putative 0.0264 0.1491 0.3201
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0264 0.1491 0.2652
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0264 0.1491 0.1481
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0379 0.2627 0.8287
Onchocerca volvulus 0.0379 0.2627 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0161 0.047 0.047
Echinococcus granulosus cysteine protease 0.0211 0.0961 0.0915
Brugia malayi eukaryotic initiation factor 4A 0.021 0.0957 0.0957
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0414 0.2972 0.2972
Echinococcus granulosus eukaryotic initiation factor 4A 0.021 0.0957 0.091
Entamoeba histolytica cysteine protease, putative 0.0211 0.0961 0.0027
Onchocerca volvulus 0.0379 0.2627 1
Trypanosoma cruzi cysteine peptidase, putative 0.0379 0.2627 0.2618
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0379 0.2627 0.8287
Brugia malayi Cathepsin L-like precursor 0.0264 0.1491 0.1491
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.021 0.0957 0.5
Echinococcus multilocularis cathepsin b 0.1125 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0379 0.2627 0.8287
Entamoeba histolytica cysteine proteinase, putative 0.0211 0.0961 0.0027
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.021 0.0957 0.0957
Entamoeba histolytica cysteine protease, putative 0.0211 0.0961 0.0027
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0379 0.2627 0.8287
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0379 0.2627 0.8287
Brugia malayi Cathepsin L-like precursor 0.0115 0.0013 0.0013
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0211 0.0961 0.0961
Loa Loa (eye worm) hypothetical protein 0.0401 0.2837 0.2837
Giardia lamblia Cathepsin B precursor 0.0414 0.2972 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0379 0.2627 0.8287
Brugia malayi cathepsin L-like cysteine proteinase, identical 0.0115 0.0013 0.0013
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0379 0.2627 0.2627
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0379 0.2627 0.8287
Plasmodium vivax unspecified product 0.0211 0.0961 0.3629
Brugia malayi Trypsin family protein 0.0161 0.047 0.047
Toxoplasma gondii cathepsin B 0.0414 0.2972 1
Entamoeba histolytica cysteine proteinase, putative 0.0211 0.0961 0.0027
Loa Loa (eye worm) hypothetical protein 0.0115 0.0013 0.0013
Onchocerca volvulus 0.0379 0.2627 1
Echinococcus multilocularis cysteine protease 0.0379 0.2627 0.2589
Trypanosoma cruzi cysteine protease, putative 0.0211 0.0961 0.095
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0119 0.0051 0.0051
Leishmania major cysteine peptidase A (CPA) 0.0379 0.2627 0.8287
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.1125 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0379 0.2627 0.8287
Brugia malayi Cathepsin L-like precursor 0.0379 0.2627 0.2627
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0379 0.2627 0.8287
Brugia malayi Cathepsin L-like precursor 0.0379 0.2627 0.2627
Entamoeba histolytica cysteine proteinase 1, putative 0.0211 0.0961 0.0027
Loa Loa (eye worm) hypothetical protein 0.0161 0.047 0.047
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0119 0.0051 0.0051
Entamoeba histolytica cysteine protease, putative 0.0211 0.0961 0.0027
Entamoeba histolytica cysteine proteinase, putative 0.0211 0.0961 0.0027
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0379 0.2627 0.8287
Entamoeba histolytica cysteine proteinase, putative 0.0379 0.2627 1
Treponema pallidum ATP-dependent RNA helicase 0.021 0.0957 0.5
Echinococcus granulosus cathepsin l1 0.0379 0.2627 0.2589
Entamoeba histolytica cysteine protease, putative 0.0211 0.0961 0.0027
Echinococcus multilocularis cathepsin L 0.0211 0.0961 0.0915
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0379 0.2627 0.8287
Brugia malayi cathepsin L-like precursor 0.0264 0.1491 0.1491
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0115 0.0013 0.0013
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0414 0.2972 0.2963
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0264 0.1491 0.2652
Trypanosoma cruzi cysteine proteinase, putative 0.0211 0.0961 0.095
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.021 0.0957 0.0945
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0379 0.2627 0.8287
Echinococcus multilocularis cathepsin L cysteine protease 0.0379 0.2627 0.2589
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0379 0.2627 0.8287
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0211 0.0961 0.0023
Brugia malayi Cathepsin L-like precursor 0.0264 0.1491 0.1491
Echinococcus multilocularis cathepsin b 0.1125 1 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0379 0.2627 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0379 0.2627 0.2589
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0414 0.2972 1
Brugia malayi Cathepsin L-like precursor 0.0379 0.2627 0.2627
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0379 0.2627 0.8287
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.021 0.0957 0.0945
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0379 0.2627 0.8287
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.021 0.0957 0.2258
Leishmania major cathepsin L-like protease 0.0379 0.2627 0.8287
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0379 0.2627 0.8287
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.021 0.0957 0.091
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0379 0.2627 0.8287
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0379 0.2627 1
Entamoeba histolytica cysteine protease, putative 0.0211 0.0961 0.0027
Plasmodium falciparum cysteine proteinase falcipain 3 0.0379 0.2627 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0211 0.0961 0.0961
Schistosoma mansoni cathepsin s 0.0115 0.0013 0.0013
Trypanosoma cruzi cysteine proteinase, putative 0.0211 0.0961 0.095
Trypanosoma cruzi cysteine peptidase, putative 0.0211 0.0961 0.095
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0211 0.0961 0.095
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0379 0.2627 0.8287
Loa Loa (eye worm) ctsf protein 0.0379 0.2627 0.2627
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0379 0.2627 0.8287

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.24 Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]-SP. ChEMBL. 9733486
IC50 (functional) = 57 nM Antagonistic activity against human Tachykinin receptor 1 ChEMBL. 7731011
IC50 (binding) = 57 nM Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in CHO cells. ChEMBL. 9804702
IC50 (functional) = 57 nM Antagonistic activity against human Tachykinin receptor 1 ChEMBL. 7731011
IC50 (binding) = 57 nM Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in CHO cells. ChEMBL. 9804702
Log IC50 (binding) = 7.24 M Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]-SP. ChEMBL. 9733486

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

3 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.