Detailed information for compound 252993

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 403.469 | Formula: C22H29NO6
  • H donors: 0 H acceptors: 3 LogP: 3.93 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(C(=O)C(=O)N1CCCC1C(=O)OCCCc1ccc2c(c1)OCO2)(C)C
  • InChi: 1S/C22H29NO6/c1-4-22(2,3)19(24)20(25)23-11-5-8-16(23)21(26)27-12-6-7-15-9-10-17-18(13-15)29-14-28-17/h9-10,13,16H,4-8,11-12,14H2,1-3H3
  • InChiKey: JFSKMFUZQHKBNN-UHFFFAOYSA-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
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126727 All targets in OG5_126727
Schistosoma mansoni immunophilin 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
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 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 japonicum FK506-binding protein 1A, 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
Plasmodium berghei peptidyl-prolyl cis-trans isomerase FKBP35, 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 infantum 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
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 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
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
Theileria parva peptidyl-prolyl cis-trans isomerase, 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
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
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
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 multilocularis 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
Trichomonas vaginalis fk506-binding protein, 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 cruzi 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 FKBP4 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
Trichomonas vaginalis 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
Giardia lamblia 70 kDa 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
Leishmania donovani peptidylprolyl isomerase-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
Trypanosoma brucei gambiense peptidylprolyl isomerase-like protein, 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
Trypanosoma congolense peptidyl-prolyl cis-trans isomerase, putative 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
Plasmodium yoelii FK506-binding 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
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 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 infantum fk506-binding protein 1-like 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
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 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
Trypanosoma brucei gambiense 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
Leishmania braziliensis peptidylprolyl isomerase-like 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
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 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
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
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI 0.0036 0.328 0.5
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0083 1 1
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.0026 0.1875 0.2512
Trichomonas vaginalis cation-transporting ATPase, putative 0.0025 0.1715 0.199
Echinococcus multilocularis nervana 2 0.0083 1 1
Onchocerca volvulus 0.0083 1 1
Schistosoma mansoni immunophilin 0.0065 0.7464 0.7022
Trypanosoma brucei calcium motive p-type ATPase, putative 0.0023 0.1483 0.174
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0065 0.7464 1
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.0026 0.1875 0.0656
Leishmania major calcium motive p-type ATPase, putative 0.0023 0.1483 0.1667
Giardia lamblia Potassium-transporting ATPase alpha chain 1 0.0043 0.4308 0.4861
Echinococcus granulosus nervana 2 0.0083 1 1
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0025 0.1715 0.206
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0025 0.1715 0.199
Loa Loa (eye worm) hypothetical protein 0.0026 0.1852 0.1719
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0056 0.6186 0.5522
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0023 0.1483 0.174
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0065 0.7464 1
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0023 0.1483 0.174
Leishmania major peptidylprolyl isomerase-like protein 0.0065 0.7464 1
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0025 0.1715 0.206
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0065 0.7464 1
Loa Loa (eye worm) hypothetical protein 0.0083 1 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0065 0.7464 1
Trichomonas vaginalis cation-transporting ATPase, putative 0.0025 0.1715 0.199
Leishmania major fk506-binding protein 1-like protein 0.0065 0.7464 1
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0025 0.1715 0.2298
Echinococcus granulosus nervana 2 0.0083 1 1
Schistosoma mansoni sodium / potassium ATPase beta chain 0.0083 1 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0083 1 1
Toxoplasma gondii plasma membrane-type Ca(2+)-ATPase A1 PMCAA1 0.0023 0.1483 0.7532
Schistosoma mansoni immunophilin 0.0065 0.7464 0.7022
Loa Loa (eye worm) hypothetical protein 0.0083 1 1
Trypanosoma cruzi P-type H+-ATPase, putative 0.0015 0.0287 0.0087
Trypanosoma cruzi P-type H+-ATPase, putative 0.0015 0.0287 0.0087
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.0046 0.47 0.3777
Leishmania major calcium-translocating P-type ATPase 0.0025 0.1715 0.199
Loa Loa (eye worm) hypothetical protein 0.0014 0.0223 0.0064
Brugia malayi Na,K-ATPase alpha subunit 0.0046 0.47 0.6216
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0083 1 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0083 1 1
Echinococcus multilocularis nervana 2 0.0083 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.2433 0.2309
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.0045 0.4539 0.5828
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0065 0.7464 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0025 0.1715 0.199
Echinococcus multilocularis nervana 2 0.0083 1 1
Leishmania major P-type ATPase, putative 0.0023 0.1483 0.1667
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0065 0.7464 0.7022
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0025 0.1715 0.206
Trypanosoma brucei P-type H+-ATPase, putative 0.0015 0.0287 0.0087
Giardia lamblia Plasma membrane calcium-transporting ATPase 2 0.0025 0.1715 0.0638
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.0083 1 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0065 0.7464 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0056 0.6186 0.5522
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0026 0.1875 0.2213
Schistosoma mansoni immunophilin 0.0056 0.6186 0.5522
Loa Loa (eye worm) hypothetical protein 0.0025 0.1715 0.158
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0065 0.7464 1
Echinococcus granulosus sarco:endoplasmic reticulum calcium ATPase 0.0025 0.1715 0.0272
Echinococcus multilocularis sarco:endoplasmic reticulum calcium ATPase 0.0025 0.1715 0.0272
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0065 0.7464 0.7422
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0065 0.7464 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0083 1 1
Brugia malayi Probable calcium-transporting ATPase KIAA0703 0.0014 0.0223 0.0086
Trichomonas vaginalis cation-transporting ATPase fungi, putative 0.0025 0.1715 0.199
Echinococcus multilocularis nervana 2 0.0083 1 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0083 1 1
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0037 0.344 0.4491
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.0026 0.1875 1
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0023 0.1483 0.1811
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0065 0.7464 0.7022
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0037 0.344 0.3333
Entamoeba histolytica plasma membrane calcium ion-transporting ATPase, putative 0.0014 0.016 0.0215
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0083 1 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.6186 0.6124
Toxoplasma gondii P-type ATPase4, putative 0.0026 0.1875 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0065 0.7464 1
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0025 0.1715 0.206
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.0083 1 1
Onchocerca volvulus 0.0083 1 1
Brugia malayi Membrane calcium atpase protein 3 0.0023 0.1483 0.1811
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0023 0.1483 0.1667
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0026 0.1875 0.046
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0025 0.1715 0.206
Mycobacterium ulcerans metal cation-transporting p-type ATPase F, CtpF 0.0026 0.1875 0.2026
Trypanosoma brucei calcium-translocating P-type ATPase 0.0023 0.1483 0.174
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0065 0.7464 1
Echinococcus granulosus Na:K ATPase alpha subunit 0.0043 0.4308 0.3317
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0065 0.7464 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0065 0.7464 1
Leishmania major calcium-transporting ATPase, putative 0.0023 0.1483 0.1667
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0065 0.7464 1
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0026 0.1875 0.046
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0065 0.7464 0.7022
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0025 0.1715 0.2298
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0083 1 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0065 0.7464 1
Loa Loa (eye worm) FKBP5 protein 0.0065 0.7464 0.7422
Loa Loa (eye worm) E1-E2 ATPase 0.0015 0.0287 0.0128
Loa Loa (eye worm) calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0014 0.0223 0.0064
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0025 0.1715 0.2298
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0065 0.7464 1
Trichomonas vaginalis cation-transporting ATPase, putative 0.0025 0.1715 0.199
Schistosoma mansoni ATPase 0.0025 0.1715 0.0272
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0026 0.1875 0.046
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0065 0.7464 1
Echinococcus multilocularis fk506 binding protein 0.0065 0.7464 0.7022
Brugia malayi E1-E2 ATPase family protein 0.0016 0.0447 0.0393
Trichomonas vaginalis immunophilin, putative 0.0065 0.7464 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.47 0.4613
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0025 0.1715 0.199
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0025 0.1715 0.199
Echinococcus granulosus nervana 2 0.0083 1 1
Schistosoma mansoni ATPase 0.0025 0.1715 0.0272
Toxoplasma gondii calcium-translocating P-type ATPase, PMCA-type protein 0.0025 0.1715 0.8991
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0046 0.47 0.4613
Mycobacterium tuberculosis Possible metal cation transporting P-type ATPase CtpH 0.0016 0.0455 0.5
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0025 0.1715 0.199
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0065 0.7464 1
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0026 0.1875 0.046
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0025 0.1715 0.206
Echinococcus multilocularis Na+:K+ ATPase alpha subunit 0.0043 0.4308 0.3317
Loa Loa (eye worm) hypothetical protein 0.002 0.1004 0.0858
Trypanosoma brucei P-type H+-ATPase, putative 0.0015 0.0287 0.0087
Trichomonas vaginalis fk506-binding protein, putative 0.0065 0.7464 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0065 0.7464 0.7022
Echinococcus granulosus nervana 2 0.0083 1 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0025 0.1715 0.199
Schistosoma mansoni transmemberane protein 0.0083 1 1
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0065 0.7464 0.5
Entamoeba histolytica plasma membrane calcium ion-transporting ATPase, putative 0.0013 0.0055 0.0074
Schistosoma mansoni na+/k+ atpase alpha subunit 0.0043 0.4308 0.3317

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 10 nM In Vitro neurotrophic effect was measured in cultured chick DRG sensory neurons. ChEMBL. 9857082
Ki (binding) = 170 nM Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity ChEMBL. 9857082
Ki (binding) = 170 nM Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity ChEMBL. 9857082

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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