Detailed information for compound 1662801

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 670.75 | Formula: C32H34N2O10S2
  • H donors: 2 H acceptors: 6 LogP: 4.98 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1OC)CC[C@H](c1cccc(c1)OCC(=O)O)OC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc2c(c1)sc(=O)[nH]2
  • InChi: 1S/C32H34N2O10S2/c1-41-27-14-10-20(16-28(27)42-2)9-13-26(21-6-5-7-22(17-21)43-19-30(35)36)44-31(37)25-8-3-4-15-34(25)46(39,40)23-11-12-24-29(18-23)45-32(38)33-24/h5-7,10-12,14,16-18,25-26H,3-4,8-9,13,15,19H2,1-2H3,(H,33,38)(H,35,36)/t25-,26+/m0/s1
  • InChiKey: KJOHCQSXVVYRRQ-IZZNHLLZSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens FK506 binding protein 5 Starlite/ChEMBL References
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
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 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
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 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
Trichomonas vaginalis peptidylprolyl 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
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, 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
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 Get druggable targets OG5_126727 All targets in OG5_126727
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl 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
Trypanosoma brucei gambiense peptidylprolyl isomerase-like protein, 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
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 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
Theileria parva peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Candida albicans hypothetical protein 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
Schistosoma mansoni immunophilin 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
Leishmania infantum fk506-binding protein 1-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
Loa Loa (eye worm) FKBP5 protein 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
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 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
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 FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, 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
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
Plasmodium yoelii FK506-binding protein 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
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
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 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
Trypanosoma brucei gambiense peptidyl-prolyl cis-trans isomerase, putative 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 infantum peptidylprolyl isomerase-like protein 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
Trichomonas vaginalis fk506-binding protein, putative 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
Plasmodium knowlesi peptidyl-prolyl cis-trans isomerase FKBP35, putative 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
Trypanosoma brucei 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
Loa Loa (eye worm) hypothetical protein 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
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 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
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 braziliensis fk506-binding protein 1-like 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
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 Get druggable targets OG5_126727 All targets in OG5_126727
Schistosoma mansoni immunophilin 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
Leishmania donovani peptidylprolyl isomerase-like protein 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

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 hypothetical protein 0.0109 1 1
Brugia malayi MH2 domain containing protein 0.0096 0.8736 0.9841
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0013 0.0671 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0098 0.8876 0.8876
Loa Loa (eye worm) hypothetical protein 0.0013 0.0671 0.0756
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0013 0.0671 0.5
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0086 0.7704 0.7704
Loa Loa (eye worm) MH2 domain-containing protein 0.0096 0.8736 0.9841
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0013 0.0671 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0086 0.7704 0.7704
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0098 0.8876 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0098 0.8876 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0013 0.0671 0.5
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.0013 0.0671 0.0756
Echinococcus multilocularis fk506 binding protein 0.0098 0.8876 0.8876
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0099 0.9014 1
Echinococcus multilocularis 0.0013 0.0671 0.0671
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0098 0.8876 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13 0.0013 0.0671 0.0756
Schistosoma mansoni immunophilin 0.0099 0.9014 0.9014
Trichomonas vaginalis immunophilin, putative 0.0098 0.8876 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.0013 0.0671 0.0756
Onchocerca volvulus 0.0013 0.0671 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0098 0.8876 1
Schistosoma mansoni hypothetical protein 0.0013 0.0671 0.0671
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0013 0.0671 0.5
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.0013 0.0671 0.0756
Schistosoma mansoni immunophilin 0.0086 0.7704 0.7704
Echinococcus multilocularis geminin 0.0109 1 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0099 0.9014 0.9014
Loa Loa (eye worm) hypothetical protein 0.0084 0.7567 0.8525
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0098 0.8876 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0098 0.8876 1
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0098 0.8876 1
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0013 0.0671 0.5
Schistosoma mansoni fk506 binding protein 0.0013 0.0671 0.0671
Onchocerca volvulus 0.0013 0.0671 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0098 0.8876 1
Echinococcus granulosus FK506 binding protein 2 0.0013 0.0671 0.0671
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0098 0.8876 1
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.0015 0.0808 0.0808
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0098 0.8876 1
Loa Loa (eye worm) transcription factor SMAD2 0.0096 0.8736 0.9841
Trichomonas vaginalis fk506-binding protein, putative 0.0098 0.8876 1
Schistosoma mansoni immunophilin 0.0099 0.9014 0.9014
Leishmania major fk506-binding protein 1-like protein 0.0098 0.8876 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0098 0.8876 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0098 0.8876 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0098 0.8876 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33 0.0013 0.0671 0.0756
Loa Loa (eye worm) FKBP5 protein 0.0098 0.8876 1
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0013 0.0671 0.5
Schistosoma mansoni hypothetical protein 0.0109 1 1
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0098 0.8876 0.8876
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30 0.0013 0.0671 0.0756
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0013 0.0671 0.5
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0099 0.9014 0.9014
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0013 0.0671 0.5
Echinococcus granulosus FK506 binding protein 8 38 kDa 0.0013 0.0671 0.0671
Leishmania major peptidylprolyl isomerase-like protein 0.0098 0.8876 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0098 0.8876 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0098 0.8876 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0098 0.8876 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0099 0.9014 1
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0098 0.8876 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.021 uM Binding affinity to FKBP12 by competitive fluorescence polarization assay ChEMBL. 22455398
IC50 (binding) = 14.7 uM Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay ChEMBL. 22455398
IC50 (binding) = 66.5 uM Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay ChEMBL. 22455398

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.

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