Detailed information for compound 352620

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 513.38 | Formula: C25H25BrN2O5
  • H donors: 0 H acceptors: 3 LogP: 3.71 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(OC)c2c(c1)CCN1C2C2CCCC(N2C(=O)C(=O)c2ccc(cc2)Br)C1=O
  • InChi: 1S/C25H25BrN2O5/c1-32-17-12-15-10-11-27-22(21(15)20(13-17)33-2)18-4-3-5-19(24(27)30)28(18)25(31)23(29)14-6-8-16(26)9-7-14/h6-9,12-13,18-19,22H,3-5,10-11H2,1-2H3
  • InChiKey: DUUVKPMROQUTCS-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
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
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
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 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
Neospora caninum Peptidylprolyl isomerase D (Cyclophilin D), related 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
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
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 FKBP1A 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 fk506 binding 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
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
Trichomonas vaginalis peptidylprolyl 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
Trypanosoma cruzi 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
Trichomonas vaginalis immunophilin, 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
Leishmania donovani 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
Theileria parva peptidyl-prolyl cis-trans 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
Trichomonas vaginalis 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
Candida albicans hypothetical 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
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-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
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
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 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
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 brucei gambiense 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
Leishmania major peptidylprolyl isomerase-like 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
Trichomonas vaginalis fk506-binding protein, 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
Leishmania mexicana fk506-binding protein 1-like protein 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
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
Schistosoma japonicum FK506-binding protein 1A, 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
Plasmodium knowlesi peptidyl-prolyl cis-trans isomerase FKBP35, 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
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
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 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
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
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0065 0.6446 1
Echinococcus granulosus nervana 2 0.0093 1 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0028 0.1715 0.2397
Entamoeba histolytica plasma membrane calcium ion-transporting ATPase, putative 0.0016 0.016 0.0249
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0065 0.6446 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0065 0.6446 0.5827
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI 0.004 0.328 0.5
Loa Loa (eye worm) hypothetical protein 0.0022 0.1004 0.0858
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0065 0.6446 0.5827
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.005 0.4539 0.6818
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0028 0.1715 0.2397
Echinococcus multilocularis fk506 binding protein 0.0065 0.6446 0.5827
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0029 0.1875 0.046
Leishmania major peptidylprolyl isomerase-like protein 0.0065 0.6446 1
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0029 0.1875 0.046
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.0093 1 1
Echinococcus granulosus sarco:endoplasmic reticulum calcium ATPase 0.0028 0.1715 0.0272
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0093 1 1
Trypanosoma brucei calcium-translocating P-type ATPase 0.0026 0.1483 0.2024
Trichomonas vaginalis fk506-binding protein, putative 0.0065 0.6446 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0223 0.0064
Trichomonas vaginalis cation-transporting ATPase fungi, putative 0.0028 0.1715 0.2319
Echinococcus multilocularis sarco:endoplasmic reticulum calcium ATPase 0.0028 0.1715 0.0272
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0026 0.1483 0.2024
Schistosoma mansoni immunophilin 0.0065 0.6446 0.5827
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0028 0.1715 0.2319
Leishmania major calcium motive p-type ATPase, putative 0.0026 0.1483 0.1942
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0065 0.6446 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0065 0.6446 1
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.0093 1 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0028 0.1715 0.2397
Leishmania major calcium-transporting ATPase, putative 0.0026 0.1483 0.1942
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0065 0.6446 1
Onchocerca volvulus 0.0093 1 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0028 0.1715 0.2397
Mycobacterium tuberculosis Possible metal cation transporting P-type ATPase CtpH 0.0018 0.0455 0.5
Schistosoma mansoni ATPase 0.0028 0.1715 0.0272
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0065 0.6446 0.5827
Mycobacterium ulcerans metal cation-transporting p-type ATPase F, CtpF 0.0029 0.1875 0.237
Echinococcus granulosus Na:K ATPase alpha subunit 0.0048 0.4308 0.3317
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0029 0.1875 0.046
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0065 0.6446 1
Brugia malayi E1-E2 ATPase family protein 0.0018 0.0447 0.0456
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0065 0.6446 1
Brugia malayi Probable calcium-transporting ATPase KIAA0703 0.0016 0.0223 0.01
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0065 0.6446 1
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0028 0.1715 0.266
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0051 0.47 0.4613
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0028 0.1715 0.2397
Echinococcus multilocularis nervana 2 0.0093 1 1
Giardia lamblia Potassium-transporting ATPase alpha chain 1 0.0048 0.4308 0.5826
Loa Loa (eye worm) hypothetical protein 0.0056 0.5308 0.5232
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0028 0.1715 0.2397
Loa Loa (eye worm) calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0016 0.0223 0.0064
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0065 0.6446 1
Schistosoma mansoni sodium / potassium ATPase beta chain 0.0093 1 1
Echinococcus multilocularis Na+:K+ ATPase alpha subunit 0.0048 0.4308 0.3317
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0065 0.6446 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0065 0.6446 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0093 1 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0093 1 1
Toxoplasma gondii P-type ATPase4, putative 0.0029 0.1875 1
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.0029 0.1875 1
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.0029 0.1875 0.079
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0065 0.6446 1
Echinococcus multilocularis nervana 2 0.0093 1 1
Trypanosoma cruzi P-type H+-ATPase, putative 0.0017 0.0287 0.0102
Loa Loa (eye worm) FKBP5 protein 0.0065 0.6446 0.6388
Loa Loa (eye worm) hypothetical protein 0.0034 0.2433 0.2309
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0093 1 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0028 0.1715 0.2319
Loa Loa (eye worm) hypothetical protein 0.0093 1 1
Brugia malayi Na,K-ATPase alpha subunit 0.0051 0.47 0.7222
Giardia lamblia Plasma membrane calcium-transporting ATPase 2 0.0028 0.1715 0.0765
Loa Loa (eye worm) hypothetical protein 0.0028 0.1715 0.158
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0028 0.1715 0.266
Toxoplasma gondii calcium-translocating P-type ATPase, PMCA-type protein 0.0028 0.1715 0.8991
Echinococcus multilocularis nervana 2 0.0093 1 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0056 0.5308 0.4491
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0065 0.6446 0.6388
Schistosoma mansoni immunophilin 0.0065 0.6446 0.5827
Trichomonas vaginalis cation-transporting ATPase, putative 0.0028 0.1715 0.2319
Schistosoma mansoni transmemberane protein 0.0093 1 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0065 0.6446 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.47 0.4613
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0028 0.1715 0.2319
Trypanosoma brucei P-type H+-ATPase, putative 0.0017 0.0287 0.0102
Loa Loa (eye worm) hypothetical protein 0.0093 1 1
Echinococcus granulosus nervana 2 0.0093 1 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0065 0.6446 1
Trichomonas vaginalis cation-transporting ATPase, putative 0.0028 0.1715 0.2319
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0093 1 1
Schistosoma mansoni ATPase 0.0028 0.1715 0.0272
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0056 0.5308 0.4491
Trypanosoma brucei P-type H+-ATPase, putative 0.0017 0.0287 0.0102
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0093 1 1
Leishmania major P-type ATPase, putative 0.0026 0.1483 0.1942
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0028 0.1715 0.266
Trichomonas vaginalis cation-transporting ATPase, putative 0.0028 0.1715 0.2319
Toxoplasma gondii plasma membrane-type Ca(2+)-ATPase A1 PMCAA1 0.0026 0.1483 0.7532
Echinococcus granulosus nervana 2 0.0093 1 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0065 0.6446 1
Loa Loa (eye worm) E1-E2 ATPase 0.0017 0.0287 0.0128
Trichomonas vaginalis immunophilin, putative 0.0065 0.6446 1
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.0051 0.47 0.3777
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.0029 0.1875 0.2909
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0028 0.1715 0.2319
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0065 0.6446 0.5827
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0026 0.1483 0.2104
Echinococcus granulosus nervana 2 0.0093 1 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0065 0.6446 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0026 0.1483 0.1942
Trypanosoma brucei calcium motive p-type ATPase, putative 0.0026 0.1483 0.2024
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0093 1 1
Leishmania major fk506-binding protein 1-like protein 0.0065 0.6446 1
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0028 0.1715 0.2319
Schistosoma mansoni na+/k+ atpase alpha subunit 0.0048 0.4308 0.3317
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0065 0.6446 1
Trypanosoma cruzi P-type H+-ATPase, putative 0.0017 0.0287 0.0102
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0065 0.6446 1
Leishmania major calcium-translocating P-type ATPase 0.0028 0.1715 0.2319
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0041 0.344 0.3333
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0026 0.1483 0.2024
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0041 0.344 0.5218
Onchocerca volvulus 0.0093 1 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0093 1 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0029 0.1875 0.2579
Schistosoma mansoni immunophilin 0.0056 0.5308 0.4491
Echinococcus multilocularis nervana 2 0.0093 1 1
Entamoeba histolytica plasma membrane calcium ion-transporting ATPase, putative 0.0015 0.0055 0.0085
Brugia malayi Membrane calcium atpase protein 3 0.0026 0.1483 0.2104
Loa Loa (eye worm) hypothetical protein 0.0029 0.1852 0.1719
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0029 0.1875 0.046
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0028 0.1715 0.2319

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 71 nM Inhibition of FKBP12 rotamase activity ChEMBL. 16451085
Ki (binding) = 71 nM Inhibition of FKBP12 rotamase activity ChEMBL. 16451085

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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