Detailed information for compound 1847123

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 629.655 | Formula: C31H39N3O11
  • H donors: 5 H acceptors: 10 LogP: 1.44 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCC1=CC(=O)c2c(C1=O)cccc2)CCC(=O)O)CCC(=O)O)CC(C)C
  • InChi: 1S/C31H39N3O11/c1-17(2)15-23(31(44)45-3)34-30(43)22(12-14-27(39)40)33-29(42)21(11-13-26(37)38)32-25(36)10-6-7-18-16-24(35)19-8-4-5-9-20(19)28(18)41/h4-5,8-9,16-17,21-23H,6-7,10-15H2,1-3H3,(H,32,36)(H,33,42)(H,34,43)(H,37,38)(H,39,40)/t21-,22-,23-/m0/s1
  • InChiKey: YYVHWEOWHBOWPK-VABKMULXSA-N  

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
Plasmodium falciparum aldo-keto reductase, putative 0.0216 0.1556 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0745 1 1
Echinococcus multilocularis aldo keto reductase 0.0745 1 1
Echinococcus granulosus aldo keto reductase 0.0745 1 1
Echinococcus granulosus aldehyde reductase 0.0529 0.6557 0.6557
Giardia lamblia Aldose reductase 0.0745 1 0.5
Echinococcus multilocularis muscleblind protein 0.0156 0.0605 0.0605
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0745 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0745 1 1
Echinococcus multilocularis aldo keto reductase 0.0745 1 1
Echinococcus granulosus muscleblind protein 0.0156 0.0605 0.0605
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0216 0.1556 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0745 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0745 1 1
Echinococcus multilocularis aldo keto reductase 0.0745 1 1
Loa Loa (eye worm) oxidoreductase 0.0745 1 1
Onchocerca volvulus 0.0745 1 1
Loa Loa (eye worm) oxidoreductase 0.0745 1 1
Brugia malayi NADH-dependent xylose reductase 0.0216 0.1556 0.1012
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0745 1 1
Echinococcus granulosus aldo keto reductase 0.0745 1 1
Trypanosoma cruzi aldo-keto reductase 0.0745 1 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0745 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0745 1 1
Onchocerca volvulus 0.0745 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0745 1 1
Giardia lamblia Aldose reductase 0.0745 1 0.5
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0216 0.1556 0.1012
Leishmania major aldo-keto reductase-like protein 0.0745 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0745 1 1
Echinococcus granulosus hypothetical protein 0.0745 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0745 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0745 1 1
Plasmodium vivax aldehyde reductase, putative 0.0216 0.1556 0.5
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0216 0.1556 0.1556
Trichomonas vaginalis aldo-keto reductase, putative 0.0745 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0745 1 1
Echinococcus multilocularis aldo keto reductase 0.0745 1 1
Toxoplasma gondii aldose reductase, putative 0.0745 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0745 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0745 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0745 1 1
Loa Loa (eye worm) oxidoreductase 0.0745 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0745 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0745 1 1
Entamoeba histolytica aldose reductase, putative 0.0745 1 1
Loa Loa (eye worm) oxidoreductase 0.0745 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0745 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0745 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0745 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0745 1 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0745 1 1
Schistosoma mansoni pol-related 0.0745 1 1
Echinococcus granulosus voltage gated potassium channel subunit 0.0216 0.1556 0.1556
Loa Loa (eye worm) oxidoreductase 0.0745 1 1
Plasmodium falciparum aldehyde reductase, putative 0.0216 0.1556 0.5
Schistosoma mansoni aldo-keto reductase 0.0745 1 1
Entamoeba histolytica aldose reductase, putative 0.0745 1 1
Schistosoma mansoni potassium channel beta 0.0216 0.1556 0.1556
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0745 1 1
Echinococcus multilocularis muscleblind protein 1 0.0156 0.0605 0.0605
Trypanosoma brucei prostaglandin f synthase 0.0745 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0745 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0745 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0745 1 1
Onchocerca volvulus 0.0745 1 1
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0216 0.1556 0.1012
Trichomonas vaginalis aldo-keto reductase, putative 0.0745 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0745 1 1
Onchocerca volvulus 0.0745 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0745 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0745 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0745 1 1
Mycobacterium ulcerans oxidoreductase 0.0745 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0745 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0745 1 1
Mycobacterium leprae Conserved hypothetical protein 0.0529 0.6557 0.5922
Leishmania major prostaglandin f synthase, putative 0.0745 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0745 1 1
Schistosoma mansoni aldo-keto reductase 0.0745 1 1
Trypanosoma brucei aldo-keto reductase, putative 0.0745 1 1
Onchocerca volvulus 0.0745 1 1
Onchocerca volvulus 0.0745 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0745 1 1
Echinococcus multilocularis aldehyde reductase 0.0529 0.6557 0.6557
Trichomonas vaginalis aldo-keto reductase, putative 0.0745 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0745 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0745 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0745 1 1
Echinococcus multilocularis voltage gated potassium channel subunit 0.0216 0.1556 0.1556
Echinococcus granulosus aldo keto reductase 0.0745 1 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0745 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0745 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0745 1 1
Loa Loa (eye worm) hypothetical protein 0.0745 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0745 1 1
Entamoeba histolytica aldose reductase, putative 0.0745 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0745 1 1

Activities

Activity type Activity value Assay description Source Reference
Km (binding) = 85 uM Compound was evaluated in vitro for its inhibitory effect Vitamin K dependent carboxylase of Phe-Leu-Glu-Glu-Leu in rat microsomal protein ChEMBL. 6332196

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

No literature references available for this target.

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