Detailed information for compound 84166

Basic information

Technical information
  • TDR Targets ID: 84166
  • Name: (3-phenoxyphenyl)methyl (2S)-1-[(1-methylcycl ohexyl)methylcarbamoyl]piperidine-2-carboxyla te
  • MW: 464.596 | Formula: C28H36N2O4
  • H donors: 1 H acceptors: 2 LogP: 6.14 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@@H]1CCCCN1C(=O)NCC1(C)CCCCC1)OCc1cccc(c1)Oc1ccccc1
  • InChi: 1S/C28H36N2O4/c1-28(16-7-3-8-17-28)21-29-27(32)30-18-9-6-15-25(30)26(31)33-20-22-11-10-14-24(19-22)34-23-12-4-2-5-13-23/h2,4-5,10-14,19,25H,3,6-9,15-18,20-21H2,1H3,(H,29,32)/t25-/m0/s1
  • InChiKey: WXDZEUBONDHNTB-VWLOTQADSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S)-1-[[(1-methylcyclohexyl)methylamino]-oxomethyl]-2-piperidinecarboxylic acid (3-phenoxyphenyl)methyl ester
  • (2S)-1-[(1-methylcyclohexyl)methylcarbamoyl]pipecolin (3-phenoxybenzyl) ester
  • [3-(phenoxy)phenyl]methyl (2S)-1-[(1-methylcyclohexyl)methylcarbamoyl]piperidine-2-carboxylate
  • (2S)-1-[[(1-methylcyclohexyl)methylamino]-oxomethyl]-2-piperidinecarboxylic acid [3-(phenoxy)phenyl]methyl ester
  • (2S)-1-[(1-methylcyclohexyl)methylcarbamoyl]pipecolinic acid [3-(phenoxy)benzyl] ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens FK506 binding protein 1A, 12kDa Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative Get druggable targets OG5_126727 All targets in OG5_126727
Leishmania mexicana peptidylprolyl isomerase-like protein Get druggable targets OG5_126727 All targets in OG5_126727
Leishmania major peptidylprolyl isomerase-like protein Get druggable targets OG5_126727 All targets in OG5_126727
Candida albicans hypothetical protein Get druggable targets OG5_126727 All targets in OG5_126727
Neospora caninum Peptidylprolyl isomerase D (Cyclophilin D), related Get druggable targets OG5_126727 All targets in OG5_126727
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Trypanosoma brucei gambiense peptidylprolyl isomerase-like protein, putative Get druggable targets OG5_126727 All targets in OG5_126727
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Trichomonas vaginalis peptidylprolyl isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 Get druggable targets OG5_126727 All targets in OG5_126727
Echinococcus multilocularis fk506 binding protein Get druggable targets OG5_126727 All targets in OG5_126727
Plasmodium berghei peptidyl-prolyl cis-trans isomerase FKBP35, putative Get druggable targets OG5_126727 All targets in OG5_126727
Trichomonas vaginalis peptidylprolyl isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126727 All targets in OG5_126727
Schistosoma japonicum ko:K09568 FK506-binding protein 1, putative Get druggable targets OG5_126727 All targets in OG5_126727
Leishmania donovani fk506-binding protein 1-like protein Get druggable targets OG5_126727 All targets in OG5_126727
Trypanosoma congolense FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Leishmania braziliensis fk506-binding protein 1-like protein Get druggable targets OG5_126727 All targets in OG5_126727
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A Get druggable targets OG5_126727 All targets in OG5_126727
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 Get druggable targets OG5_126727 All targets in OG5_126727
Schistosoma mansoni immunophilin Get druggable targets OG5_126727 All targets in OG5_126727
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) Get druggable targets OG5_126727 All targets in OG5_126727
Leishmania braziliensis peptidylprolyl isomerase-like protein Get druggable targets OG5_126727 All targets in OG5_126727
Plasmodium yoelii FK506-binding protein Get druggable targets OG5_126727 All targets in OG5_126727
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 Get druggable targets OG5_126727 All targets in OG5_126727
Trichomonas vaginalis fk506-binding protein, putative Get druggable targets OG5_126727 All targets in OG5_126727
Leishmania infantum fk506-binding protein 1-like protein Get druggable targets OG5_126727 All targets in OG5_126727
Theileria parva peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Candida albicans one of two identical potential FKBP-type peptidyl-prolyl cis-trans isomerase genes Get druggable targets OG5_126727 All targets in OG5_126727
Leishmania mexicana fk506-binding protein 1-like protein Get druggable targets OG5_126727 All targets in OG5_126727
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 Get druggable targets OG5_126727 All targets in OG5_126727
Leishmania donovani peptidylprolyl isomerase-like protein Get druggable targets OG5_126727 All targets in OG5_126727
Leishmania infantum peptidylprolyl isomerase-like protein Get druggable targets OG5_126727 All targets in OG5_126727
Schistosoma mansoni immunophilin Get druggable targets OG5_126727 All targets in OG5_126727
Schistosoma japonicum ko:K09571 FK506-binding protein 4/5, putative Get druggable targets OG5_126727 All targets in OG5_126727
Candida albicans one of two identical potential FKBP-type peptidyl-prolyl cis-trans isomerase genes Get druggable targets OG5_126727 All targets in OG5_126727
Trypanosoma brucei gambiense peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Leishmania major fk506-binding protein 1-like protein Get druggable targets OG5_126727 All targets in OG5_126727
Plasmodium knowlesi peptidyl-prolyl cis-trans isomerase FKBP35, putative Get druggable targets OG5_126727 All targets in OG5_126727
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_126727 All targets in OG5_126727
Schistosoma japonicum FK506-binding protein 1A, putative Get druggable targets OG5_126727 All targets in OG5_126727
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 Get druggable targets OG5_126727 All targets in OG5_126727
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Candida albicans one of two identical potential FKBP-type peptidyl-prolyl cis-trans isomerase genes Get druggable targets OG5_126727 All targets in OG5_126727
Candida albicans one of two identical potential FKBP-type peptidyl-prolyl cis-trans isomerase genes Get druggable targets OG5_126727 All targets in OG5_126727
Trypanosoma congolense peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 Get druggable targets OG5_126727 All targets in OG5_126727
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 Get druggable targets OG5_126727 All targets in OG5_126727
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Schistosoma mansoni immunophilin Get druggable targets OG5_126727 All targets in OG5_126727
Loa Loa (eye worm) FKBP5 protein Get druggable targets OG5_126727 All targets in OG5_126727
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_126727 All targets in OG5_126727
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 Get druggable targets OG5_126727 All targets in OG5_126727
Trichomonas vaginalis immunophilin, putative Get druggable targets OG5_126727 All targets in OG5_126727
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative Get druggable targets OG5_126727 All targets in OG5_126727
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 Get druggable targets OG5_126727 All targets in OG5_126727
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei macrophage infectivity potentiator, precursor, putative FK506 binding protein 1A, 12kDa 108 aa 107 aa 48.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni serine/threonine protein kinase 0.0019 0.0087 0.0087
Plasmodium falciparum calcium-dependent protein kinase 1 0.0187 0.3956 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0065 0.1145 0.5
Echinococcus multilocularis protein kinase c epsilon type 0.0019 0.0087 0.0087
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0065 0.1145 0.5
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0187 0.3953 0.3953
Plasmodium vivax calcium-dependent protein kinase, putative 0.0187 0.3956 1
Loa Loa (eye worm) hypothetical protein 0.0187 0.3953 0.3973
Loa Loa (eye worm) FKBP5 protein 0.0065 0.1145 0.115
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0065 0.1145 0.5
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0187 0.3953 0.3953
Entamoeba histolytica protein kinase, putative 0.0187 0.3953 1
Onchocerca volvulus 0.0016 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0187 0.3953 1
Schistosoma mansoni serine/threonine protein kinase 0.0019 0.0087 0.0087
Echinococcus granulosus calcium dependent protein kinase 0.0183 0.3869 0.3869
Entamoeba histolytica protein kinase, putative 0.0187 0.3953 1
Schistosoma mansoni serine/threonine protein kinase 0.0019 0.0087 0.0087
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0019 0.0087 0.0087
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0065 0.1145 0.5
Brugia malayi protein kinase C II. 0.0019 0.0087 0.009
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.0019 0.0087 0.0087
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0187 0.3953 0.3953
Schistosoma mansoni immunophilin 0.0065 0.1145 0.1145
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0019 0.0087 0.0087
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0065 0.1145 0.2896
Brugia malayi Protein kinase domain containing protein 0.0019 0.0087 0.009
Plasmodium vivax calcium-dependent protein kinase 1, putative 0.0187 0.3956 1
Toxoplasma gondii calcium-dependent protein kinase CDPK2A 0.0187 0.3956 1
Schistosoma mansoni serine/threonine protein kinase 0.0019 0.0087 0.0087
Loa Loa (eye worm) raf kinase 0.0446 0.9949 1
Echinococcus granulosus Protein kinase C brain isozyme 0.0019 0.0087 0.0087
Onchocerca volvulus 0.0016 0 0.5
Brugia malayi Calcium/calmodulin-dependent protein kinase type II alpha chain 0.0187 0.3953 0.4101
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0065 0.1145 0.5
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0254 0.5513 0.5541
Toxoplasma gondii calcium-dependent protein kinase CDPK3 0.0187 0.3956 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0937 0.0942
Plasmodium vivax calcium-dependent protein kinase 3, putative 0.0187 0.3956 1
Loa Loa (eye worm) CAMK/CAMK2 protein kinase 0.0187 0.3953 0.3973
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0065 0.1145 0.2896
Trypanosoma brucei calcium/calmodulin-dependent protein kinase, putative 0.0187 0.3953 1
Loa Loa (eye worm) calcium/calmodulin-dependent protein kinase ID 0.0187 0.3953 0.3973
Brugia malayi Raf kinase 0.0433 0.9639 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0065 0.1145 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0448 1 1
Schistosoma mansoni protein kinase 0.0187 0.3953 0.3953
Echinococcus multilocularis fk506 binding protein 0.0065 0.1145 0.1145
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0019 0.0087 0.0087
Schistosoma mansoni protein kinase 0.0187 0.3953 0.3953
Onchocerca volvulus 0.0016 0 0.5
Echinococcus granulosus protein kinase c epsilon type 0.0019 0.0087 0.0087
Schistosoma mansoni atypical protein kinase C 0.0019 0.0087 0.0087
Plasmodium falciparum calcium-dependent protein kinase 5 0.0187 0.3956 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0065 0.1145 0.1145
Brugia malayi protein kinase C3,putative 0.0019 0.0087 0.009
Plasmodium falciparum calcium-dependent protein kinase 3 0.0187 0.3956 1
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0019 0.0087 0.0087
Toxoplasma gondii calcium-dependent protein kinase CDPK2B 0.0187 0.3956 1
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0187 0.3953 0.3953
Brugia malayi Protein kinase c protein 2 0.0019 0.0087 0.009
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0065 0.1145 0.5
Brugia malayi C1-like domain containing protein 0.0019 0.0087 0.009
Schistosoma mansoni immunophilin 0.0065 0.1145 0.1145
Schistosoma mansoni protein kinase C mu 0.0019 0.0087 0.0087
Leishmania major protein kinase, putative 0.0187 0.3953 1
Echinococcus multilocularis raf serine:threonine protein kinase 0.0448 1 1
Brugia malayi Cam kinase protein 1 0.0187 0.3953 0.4101
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0065 0.1145 0.1188
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0187 0.3953 0.3953
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0065 0.1145 0.115
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0187 0.3953 0.3953
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0019 0.0087 0.009
Plasmodium falciparum calcium-dependent protein kinase 4 0.0187 0.3956 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0065 0.1145 0.1188
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.0019 0.0087 0.0087
Echinococcus granulosus protein kinase c iota type 0.0019 0.0087 0.0087
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0187 0.3953 0.3953
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0056 0.0937 0.0937
Plasmodium falciparum calcium-dependent protein kinase 2 0.0187 0.3956 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0065 0.1145 0.1145
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 1 0.0187 0.3953 0.3953
Plasmodium vivax calcium-dependent protein kinase 4, putative 0.0187 0.3956 1
Echinococcus multilocularis protein kinase c iota type 0.0019 0.0087 0.0087
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0065 0.1145 0.5
Schistosoma mansoni protein kinase 0.0187 0.3953 0.3953
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0056 0.0937 0.0937
Echinococcus multilocularis calcium dependent protein kinase 0.0183 0.3869 0.3869
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0065 0.1145 0.1145
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0065 0.1145 0.1145
Schistosoma mansoni immunophilin 0.0056 0.0937 0.0937
Schistosoma mansoni serine/threonine protein kinase 0.0187 0.3953 0.3953
Schistosoma mansoni serine/threonine protein kinase 0.0019 0.0087 0.0087

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.2 uM Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12 ChEMBL. 8627611
Ki app (binding) = 0.2 uM Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12 ChEMBL. 8627611

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

1 literature reference was collected for this gene.

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