Detailed information for compound 352605

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 419.538 | Formula: C21H29N3O4S
  • H donors: 0 H acceptors: 3 LogP: 2.05 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)CCN1C2C2CCCC(C1=O)N2S(=O)(=O)N1CCCCC1
  • InChi: 1S/C21H29N3O4S/c1-28-16-8-9-17-15(14-16)10-13-23-20(17)18-6-5-7-19(21(23)25)24(18)29(26,27)22-11-3-2-4-12-22/h8-9,14,18-20H,2-7,10-13H2,1H3
  • InChiKey: PLIXCWFJAQYYCJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
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
Echinococcus multilocularis fk506 binding protein 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
Schistosoma mansoni immunophilin 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
Plasmodium vivax 70 kDa peptidylprolyl isomerase, 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
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
Leishmania infantum 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
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
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
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 brucei 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
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, 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
Trichomonas vaginalis fk506-binding protein, 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
Plasmodium berghei peptidyl-prolyl cis-trans isomerase FKBP35, 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
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
Schistosoma mansoni immunophilin 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
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
Plasmodium yoelii FK506-binding 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 ko:K09571 FK506-binding protein 4/5, 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
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 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
Trichomonas vaginalis peptidylprolyl isomerase, 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
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
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
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 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
Echinococcus multilocularis 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
Theileria parva peptidyl-prolyl cis-trans 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
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
Trichomonas vaginalis immunophilin, 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
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 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
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
Brugia malayi Dihydrofolate reductase 0.269 0.5268 0.6684
Toxoplasma gondii bifunctional protein FolC subfamily protein 0.0211 0.0292 0.0245
Loa Loa (eye worm) thymidylate synthase 0.3992 0.7882 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.0012 0.0015
Echinococcus granulosus folylpolyglutamate synthase mitochondrial 0.0211 0.0292 0.037
Brugia malayi FolC bifunctional protein 0.0211 0.0292 0.037
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0065 0 0.5
Mycobacterium ulcerans phosphoribosylformylglycinamidine synthase II 0.0089 0.0048 0.0061
Loa Loa (eye worm) FolC protein 0.0211 0.0292 0.037
Trichomonas vaginalis conserved hypothetical protein 0.1899 0.3681 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.5047 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.269 0.5268 0.6664
Onchocerca volvulus 0.3992 0.7882 1
Echinococcus multilocularis dihydrofolate reductase 0.269 0.5268 0.6684
Echinococcus granulosus intestinal type alkaline phosphatase 0.0171 0.0212 0.0269
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.0211 0.0292 0.0311
Echinococcus multilocularis 0.0089 0.0048 0.0061
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.0211 0.0292 0.037
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.3992 0.7882 1
Schistosoma mansoni alkaline phosphatase 0.0171 0.0212 0.0269
Echinococcus granulosus acetylcholinesterase 0.0071 0.0012 0.0015
Echinococcus granulosus acetylcholinesterase 0.0071 0.0012 0.0015
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0211 0.0292 0.037
Brugia malayi dihydrofolate reductase family protein 0.269 0.5268 0.6684
Leishmania major pteridine reductase 1 0.0199 0.0268 0.0268
Echinococcus granulosus carboxylesterase 5A 0.0071 0.0012 0.0015
Loa Loa (eye worm) dihydrofolate reductase 0.269 0.5268 0.6684
Chlamydia trachomatis dihydrofolate reductase 0.269 0.5268 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0071 0.0012 0.0015
Echinococcus granulosus dihydrofolate reductase 0.269 0.5268 0.6684
Leishmania major selenophosphate synthetase, putative 0.0089 0.0048 0.0048
Mycobacterium ulcerans phosphoribosylaminoimidazole synthetase 0.0263 0.0396 0.0503
Plasmodium falciparum selenide water dikinase, putative 0.0089 0.0048 0.0048
Trypanosoma cruzi folylpolyglutamate synthase, putative 0.0211 0.0292 0.0292
Brugia malayi selenium donor protein 0.0089 0.0048 0.0061
Echinococcus multilocularis thymidylate synthase 0.3992 0.7882 1
Echinococcus multilocularis alkaline phosphatase 0.0171 0.0212 0.0269
Trypanosoma cruzi selenophosphate synthetase, putative 0.0089 0.0048 0.0048
Schistosoma mansoni selinide water dikinase 0.0089 0.0048 0.0061
Echinococcus multilocularis intestinal type alkaline phosphatase 0.0171 0.0212 0.0269
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0065 0 0.5
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.0211 0.0292 0.0292
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.5047 1 1
Mycobacterium ulcerans thymidylate synthase 0.3992 0.7882 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0065 0 0.5
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0211 0.0292 0.0292
Schistosoma mansoni alkaline phosphatase 0.0171 0.0212 0.0269
Schistosoma mansoni hypothetical protein 0.0089 0.0047 0.006
Trypanosoma brucei Selenophosphate synthetase 2 0.0089 0.0048 0.0048
Loa Loa (eye worm) hypothetical protein 0.0071 0.0012 0.0015
Brugia malayi follicle stimulating hormone receptor 0.025 0.0372 0.0471
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.0211 0.0292 0.0311
Schistosoma mansoni dihydrofolate reductase 0.269 0.5268 0.6684
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0066 0.0002 0.0002
Echinococcus multilocularis alkaline phosphatase, intestinal, gene 2 0.0171 0.0212 0.0269
Trypanosoma cruzi folylpolyglutamate synthetase 0.0211 0.0292 0.0292
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLFORMYLGLYCINAMIDINE CYCLO-LIGASE PURM (AIRS) (PHOSPHORIBOSYL-AMINOIMIDAZOLE SYNTHETASE) (AIR SYNTHASE) 0.0263 0.0396 0.0445
Wolbachia endosymbiont of Brugia malayi phosphoribosylaminoimidazole synthetase 0.0263 0.0396 0.1578
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.3992 0.7882 1
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.119 0.2257 0.2864
Echinococcus granulosus alkaline phosphatase 0.0171 0.0212 0.0269
Trichomonas vaginalis dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0211 0.0292 0.0793
Brugia malayi Carboxylesterase family protein 0.0071 0.0012 0.0015
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0071 0.0012 0.0015
Brugia malayi Carboxylesterase family protein 0.0071 0.0012 0.0015
Loa Loa (eye worm) acetylcholinesterase 1 0.0071 0.0012 0.0015
Mycobacterium tuberculosis Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase) 0.0263 0.0396 0.0445
Schistosoma mansoni folylpolyglutamate synthase 0.0211 0.0292 0.037
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.1899 0.3681 0.3681
Loa Loa (eye worm) selenium donor protein 0.0089 0.0048 0.0061
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.5047 1 1
Echinococcus granulosus thymidylate synthase 0.3992 0.7882 1
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0211 0.0292 0.037
Trypanosoma brucei pteridine reductase 1 0.0192 0.0255 0.0255
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.5047 1 1
Onchocerca volvulus 0.0263 0.0396 0.0141
Mycobacterium tuberculosis Hypothetical protein 0.1899 0.3681 0.4638
Echinococcus granulosus intestinal type alkaline phosphatase 1 0.0171 0.0212 0.0269
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.5047 1 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.025 0.0372 0.0471
Treponema pallidum folylpolyglutamate synthetase (folC) 0.0211 0.0292 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.269 0.5268 0.6684
Leishmania major folylpolyglutamate synthetase 0.0211 0.0292 0.0292
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0211 0.0292 0.0003
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0065 0 0.5
Echinococcus granulosus selenide water dikinase 0.0089 0.0048 0.0061
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.269 0.5268 0.6664
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.119 0.2257 0.2821
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0211 0.0292 0.0292
Echinococcus multilocularis acetylcholinesterase 0.0071 0.0012 0.0015
Brugia malayi thymidylate synthase 0.3992 0.7882 1
Trypanosoma cruzi selenophosphate synthetase, putative 0.0089 0.0048 0.0048
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.119 0.2257 1
Loa Loa (eye worm) carboxylesterase 0.0071 0.0012 0.0015
Echinococcus multilocularis intestinal type alkaline phosphatase 1 0.0171 0.0212 0.0269
Echinococcus granulosus alkaline phosphatase intestinal gene 2 0.0171 0.0212 0.0269
Plasmodium vivax selenophosphate synthetase, putative 0.0089 0.0048 0.0048
Mycobacterium tuberculosis Probable phosphoribosylamine--glycine ligase PurD (GARS) (glycinamide ribonucleotide synthetase) (phosphoribosylglycinamide synt 0.0174 0.0218 0.0217
Echinococcus granulosus folylpolyglutamate synthase, mitochondrial 0.0211 0.0292 0.037
Echinococcus multilocularis acetylcholinesterase 0.0071 0.0012 0.0015
Brugia malayi hypothetical protein 0.1899 0.3681 0.467
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.3992 0.7882 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 360 nM Inhibition of FKBP12 rotamase activity ChEMBL. 16451085
Ki (binding) = 360 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.