Detailed information for compound 262003

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 811.853 | Formula: C42H41N3O12S
  • H donors: 3 H acceptors: 7 LogP: 5.31 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1c(OC)cc(cc1OC)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCCCC/N=C(/N=C/1\C=CC(=C2c3ccc(cc3Oc3c2ccc(c3)O)O)C(=C1)C(=O)O)\S
  • InChi: 1S/C42H41N3O12S/c1-53-34-18-23(19-35(54-2)38(34)55-3)37(48)39(49)45-16-6-4-8-31(45)41(52)56-17-7-5-15-43-42(58)44-24-9-12-27(30(20-24)40(50)51)36-28-13-10-25(46)21-32(28)57-33-22-26(47)11-14-29(33)36/h9-14,18-22,31,46-47H,4-8,15-17H2,1-3H3,(H,43,58)(H,50,51)/b44-24+/t31-/m0/s1
  • InChiKey: ITPXCSWNUVKWQN-ILECUTDGSA-N  


Substructure search Similarity search

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 1A, 12kDa Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, 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
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, 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
Leishmania braziliensis fk506-binding protein 1-like protein 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 brucei FK506-binding protein (FKBP)-type peptidyl-prolyl 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 japonicum ko:K09568 FK506-binding protein 1, putative 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
Loa Loa (eye worm) FKBP5 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
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
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 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
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 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
Schistosoma mansoni immunophilin 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
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
Schistosoma mansoni immunophilin 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
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 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
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 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
Schistosoma mansoni immunophilin 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 immunophilin, 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
Trichomonas vaginalis fk506-binding protein, putative 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
Trypanosoma cruzi peptidyl-prolyl cis-trans 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
Trichomonas vaginalis 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
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 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 braziliensis 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
Leishmania major peptidylprolyl isomerase-like protein 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
Candida albicans hypothetical 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
Plasmodium yoelii FK506-binding protein 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
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 cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, 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
Schistosoma japonicum ko:K09571 FK506-binding protein 4/5, 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
Leishmania donovani peptidylprolyl isomerase-like 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 donovani fk506-binding protein 1-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 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
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 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
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0065 0.3239 1
Brugia malayi Pre-SET motif family protein 0.0166 0.8749 1
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0065 0.3239 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0065 0.3239 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0065 0.3239 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.099 0.1132
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0015 0.051 0.1574
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0024 0.099 0.3058
Schistosoma mansoni immunophilin 0.0065 0.3239 1
Brugia malayi Pre-SET motif family protein 0.0024 0.099 0.1132
Trypanosoma cruzi FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0009 0.0179 0.0292
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0024 0.099 0.3058
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0065 0.3239 0.3115
Onchocerca volvulus 0.0024 0.099 0.099
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.0009 0.0179 0.0205
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0009 0.0179 0.1018
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0065 0.3239 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0015 0.051 0.108
Leishmania major peptidyl-prolyl cis-trans isomerase, macrophage infectivity potentiator precursor, putative 0.0009 0.0179 0.0292
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0065 0.3239 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33 0.0009 0.0179 0.0205
Schistosoma mansoni fk506 binding protein 0.0009 0.0179 0.0554
Onchocerca volvulus 0.0009 0.0179 0.0179
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0065 0.3239 1
Schistosoma mansoni polyadenylate binding protein 0.0007 0.0088 0.027
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0065 0.3239 1
Leishmania major FKBP-type peptidyl-prolyl cis-trans isomerase, putative 0.0009 0.0179 0.0292
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13 0.0009 0.0179 0.0205
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0065 0.3239 1
Brugia malayi exodeoxyribonuclease III family protein 0.0015 0.051 0.0583
Echinococcus granulosus histone lysine methyltransferase setb 0.0024 0.099 0.3058
Leishmania major peptidyl-prolyl cis-trans isomerase, putative 0.0009 0.0179 0.0292
Trichomonas vaginalis ap endonuclease, putative 0.0015 0.051 0.0336
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0009 0.0179 0.0292
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0065 0.3239 0.3702
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0015 0.051 0.134
Trichomonas vaginalis set domain proteins, putative 0.0189 1 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0015 0.051 0.134
Trichomonas vaginalis fk506-binding protein, putative 0.0065 0.3239 0.3115
Echinococcus granulosus FK506 binding protein 2 0.0009 0.0179 0.0554
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0015 0.051 0.1574
Toxoplasma gondii exonuclease III APE 0.0015 0.051 0.4676
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0056 0.275 0.8493
Trypanosoma brucei hypothetical protein, conserved 0.0009 0.0179 0.0292
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30 0.0009 0.0179 0.0205
Loa Loa (eye worm) hypothetical protein 0.0009 0.0179 0.0205
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0065 0.3239 1
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0009 0.0179 0.5
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0023 0.0943 0.2911
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0015 0.051 0.134
Schistosoma mansoni immunophilin 0.0065 0.3239 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0015 0.051 0.108
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.0009 0.0179 0.0205
Echinococcus granulosus FK506 binding protein 8 38 kDa 0.0009 0.0179 0.0554
Loa Loa (eye worm) hypothetical protein 0.0007 0.0088 0.01
Plasmodium vivax peptidyl-prolyl cis-trans isomerase, putative 0.0009 0.0179 0.0292
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0015 0.051 1
Leishmania major fk506-binding protein 1-like protein 0.0065 0.3239 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0065 0.3239 0.3702
Echinococcus multilocularis polyadenylate binding protein 0.0007 0.0088 0.027
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0015 0.051 0.134
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0024 0.099 0.3058
Schistosoma mansoni ap endonuclease 0.0015 0.051 0.1574
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0009 0.0179 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0015 0.051 0.0336
Trichomonas vaginalis immunophilin, putative 0.0065 0.3239 0.3115
Schistosoma mansoni immunophilin 0.0056 0.275 0.8493
Echinococcus granulosus polyadenylate binding protein 0.0007 0.0088 0.027
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.0009 0.0179 0.0205
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0065 0.3239 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0065 0.3239 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0166 0.8749 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0065 0.3239 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0015 0.051 1
Plasmodium vivax SET domain protein, putative 0.0024 0.099 0.2865
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0065 0.3239 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0009 0.0179 0.0292
Trypanosoma cruzi FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0009 0.0179 0.0292
Trypanosoma brucei macrophage infectivity potentiator, precursor, putative 0.0009 0.0179 0.0292
Schistosoma mansoni polyadenylate binding protein 0.0007 0.0088 0.027
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0009 0.0179 0.0292
Schistosoma mansoni polyadenylate binding protein 0.0007 0.0088 0.027
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0024 0.099 0.3058
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0056 0.275 0.8493
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0065 0.3239 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0024 0.099 0.3058
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0024 0.099 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0015 0.051 0.134
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0009 0.0179 0.1018
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0015 0.051 0.134
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0065 0.3239 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0009 0.0179 0.1018
Brugia malayi polyadenylate-binding protein 1 0.0007 0.0088 0.01
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0065 0.3239 0.3702
Loa Loa (eye worm) hypothetical protein 0.0056 0.275 0.3144
Echinococcus multilocularis 0.0009 0.0179 0.0554
Schistosoma mansoni hypothetical protein 0.0009 0.0179 0.0554
Leishmania major peptidylprolyl isomerase-like protein 0.0065 0.3239 1
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.0009 0.0179 0.0554
Loa Loa (eye worm) FKBP5 protein 0.0065 0.3239 0.3702
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase, putative 0.0009 0.0179 0.0292
Echinococcus multilocularis fk506 binding protein 0.0065 0.3239 1
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0009 0.0179 0.1018
Treponema pallidum exodeoxyribonuclease (exoA) 0.0015 0.051 0.108
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0065 0.3239 1
Onchocerca volvulus 0.0009 0.0179 0.0179
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0024 0.099 0.3058
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0015 0.051 0.108
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0065 0.3239 0.3115
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0065 0.3239 1
Trypanosoma cruzi macrophage infectivity potentiator, precursor, putative 0.0009 0.0179 0.0292
Schistosoma mansoni ap endonuclease 0.0015 0.051 0.1574
Trypanosoma brucei FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0009 0.0179 0.0292
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0015 0.051 0.0583

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.41 uM Concentration required to produce a half-maximal FP signalat against FK506 binding protein 12 at ligand concentration of 100 nM ChEMBL. 10741553
IC50 (binding) = 0.41 uM Concentration required to produce a half-maximal FP signalat against FK506 binding protein 12 at ligand concentration of 100 nM ChEMBL. 10741553
Ki (binding) = 526 nM Binding affinity of compound for FK506 binding protein 12 ChEMBL. 10741553
Ki (binding) = 526 nM Binding affinity of compound for FK506 binding protein 12 ChEMBL. 10741553

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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