Detailed information for compound 84298

Basic information

Technical information
  • TDR Targets ID: 84298
  • Name: benzyl (4aS,8S)-2-benzyl-1-oxo-4,4a,5,6,7,8-h exahydro-3H-pyrido[2,1-f]pyrimidine-8-carboxy late
  • MW: 378.464 | Formula: C23H26N2O3
  • H donors: 0 H acceptors: 2 LogP: 3.72 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N(CC[C@H]2N1[C@@H](CCC2)C(=O)OCc1ccccc1)Cc1ccccc1
  • InChi: 1S/C23H26N2O3/c26-22(28-17-19-10-5-2-6-11-19)21-13-7-12-20-14-15-24(23(27)25(20)21)16-18-8-3-1-4-9-18/h1-6,8-11,20-21H,7,12-17H2/t20-,21-/m0/s1
  • InChiKey: SZFSSTWFYBCMDZ-SFTDATJTSA-N  

Network

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Synonyms

  • (4aS,8S)-2-benzyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[2,1-f]pyrimidine-8-carboxylic acid benzyl ester
  • phenylmethyl (4aS,8S)-1-oxo-2-(phenylmethyl)-4,4a,5,6,7,8-hexahydro-3H-pyrido[2,1-f]pyrimidine-8-carboxylate
  • (4aS,8S)-2-benzyl-1-keto-4,4a,5,6,7,8-hexahydro-3H-pyrido[2,1-f]pyrimidine-8-carboxylic acid benzyl ester
  • phenylmethyl (4aS,8S)-1-oxo-2-(phenylmethyl)-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,6-c]pyrimidine-8-carboxylate
  • (4aS,8S)-1-oxo-2-(phenylmethyl)-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,6-c]pyrimidine-8-carboxylic acid phenylmethyl ester
  • (4aS,8S)-2-(benzyl)-1-keto-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,6-c]pyrimidine-8-carboxylic acid 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
Plasmodium knowlesi peptidyl-prolyl cis-trans isomerase FKBP35, putative 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
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 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
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
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 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
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 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
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 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 fk506-binding protein 1-like protein 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
Loa Loa (eye worm) FKBP5 protein 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
Trichomonas vaginalis peptidylprolyl 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
Trypanosoma congolense peptidyl-prolyl cis-trans 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
Candida albicans hypothetical protein 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
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 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
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 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
Leishmania major peptidylprolyl isomerase-like 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
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 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
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 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
Trichomonas vaginalis peptidylprolyl isomerase, 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
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 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
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 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
Plasmodium vivax 70 kDa peptidylprolyl 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
Echinococcus multilocularis fk506 binding protein 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
Theileria parva peptidyl-prolyl cis-trans isomerase, putative 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 granulosus peptidyl prolyl cis trans isomerase FKBP4 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
Schistosoma japonicum ko:K09568 FK506-binding protein 1, putative Get druggable targets OG5_126727 All targets in OG5_126727
Schistosoma mansoni immunophilin Get druggable targets OG5_126727 All targets in OG5_126727
Trichomonas vaginalis immunophilin, putative 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
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
Leishmania braziliensis peptidylprolyl isomerase-like protein 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
Neospora caninum Peptidylprolyl isomerase D (Cyclophilin D), related 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 infantum 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
Plasmodium yoelii FK506-binding protein 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
Trichomonas vaginalis immunophilin, putative 0.0065 0.5282 1
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0009 0 0.5
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0065 0.5282 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0065 0.5282 1
Leishmania major fk506-binding protein 1-like protein 0.0065 0.5282 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0065 0.5282 0.5282
Schistosoma mansoni immunophilin 0.0056 0.4439 0.8404
Schistosoma mansoni hypothetical protein 0.0015 0.059 0.1117
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0009 0 0.5
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0009 0 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.059 0.1117
Loa Loa (eye worm) hypothetical protein 0.0056 0.4439 0.4439
Onchocerca volvulus 0.0009 0 0.5
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0065 0.5282 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0065 0.5282 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.059 0.059
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0065 0.5282 1
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0009 0 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.059 0.059
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0065 0.5282 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0065 0.5282 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0009 0 0.5
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0065 0.5282 1
Brugia malayi Latrophilin receptor protein 2 0.0015 0.059 0.059
Loa Loa (eye worm) hypothetical protein 0.0048 0.3685 0.3685
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0009 0 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.059 0.1117
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.059 0.1117
Leishmania major peptidylprolyl isomerase-like protein 0.0065 0.5282 1
Schistosoma mansoni immunophilin 0.0065 0.5282 1
Echinococcus granulosus GPCR family 2 0.0015 0.059 0.1117
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0056 0.4439 0.8404
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0009 0 0.5
Echinococcus multilocularis GPCR, family 2 0.0015 0.059 0.1117
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0065 0.5282 0.5282
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0065 0.5282 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0115 1 1
Schistosoma mansoni immunophilin 0.0065 0.5282 1
Loa Loa (eye worm) FKBP5 protein 0.0065 0.5282 0.5282
Schistosoma mansoni hypothetical protein 0.0015 0.059 0.1117
Onchocerca volvulus 0.0009 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.3685 0.3685
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.2252 0.2252
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0065 0.5282 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0065 0.5282 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0065 0.5282 0.5282
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.3685 0.3685
Loa Loa (eye worm) hypothetical protein 0.0033 0.2252 0.2252
Schistosoma mansoni hypothetical protein 0.0015 0.059 0.1117
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.059 0.1117
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0065 0.5282 1
Schistosoma mansoni hypothetical protein 0.0015 0.059 0.1117
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0056 0.4439 0.8404
Echinococcus multilocularis fk506 binding protein 0.0065 0.5282 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0065 0.5282 1
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0065 0.5282 1
Schistosoma mansoni hypothetical protein 0.0033 0.2252 0.4264
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0065 0.5282 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.059 0.059
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0065 0.5282 1
Trichomonas vaginalis fk506-binding protein, putative 0.0065 0.5282 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.3685 0.3685
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0009 0 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0115 1 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0065 0.5282 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0065 0.5282 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0009 0 0.5
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0065 0.5282 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0065 0.5282 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 14 uM Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12 ChEMBL. 8627611
Ki app (binding) = 14 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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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