Detailed information for compound 2123617

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 475.268 | Formula: C25H37N3O6
  • H donors: 2 H acceptors: 3 LogP: 3.18 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 0
  • SMILES: COc1c(OC)cc(cc1OC)[C@@H](C(=O)N1CCCC[C@H]1C(=O)NCC(=O)N)C1CCCCC1
  • InChi: InChI=1S/C25H37N3O6/c1-32-19-13-17(14-20(33-2)23(19)34-3)22(16-9-5-4-6-10-16)25(31)28-12-8-7-11-18(28)24(30)27-15-21(26)29/h13-14,16,18,22H,4-12,15H2,1-3H3,(H2,26,29)(H,27,30)/t18-,22-/m0/s1
  • InChiKey: JYSLDJIEFCCVBO-AVRDEDQJSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni immunophilin 0.0034 1 1
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0033 0.9498 0.6852
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0033 0.9498 0.5
Trichomonas vaginalis immunophilin, putative 0.0033 0.9498 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0034 1 0.5
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0033 0.9498 1
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0033 0.9498 0.5
Leishmania major peptidylprolyl isomerase-like protein 0.0033 0.9498 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0033 0.9498 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0033 0.9498 0.5
Leishmania major fk506-binding protein 1-like protein 0.0033 0.9498 0.5
Trichomonas vaginalis fk506-binding protein, putative 0.0033 0.9498 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0033 0.9498 0.5
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0033 0.9498 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0033 0.9498 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0033 0.9498 0.5
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0033 0.9498 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0034 1 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0033 0.9498 0.5
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.003 0.8404 0.8404
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0033 0.9498 0.5
Schistosoma mansoni immunophilin 0.0034 1 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0033 0.9498 0.5
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0034 1 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0033 0.9498 0.6852
Loa Loa (eye worm) FKBP5 protein 0.0033 0.9498 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0033 0.9498 0.5
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0033 0.9498 0.5
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0033 0.9498 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0033 0.9498 0.5
Echinococcus multilocularis fk506 binding protein 0.0033 0.9498 0.9498

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 36.7 uM Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay ChEMBL. 26954324
Ki (binding) > 300 uM Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay ChEMBL. 26954324

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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