Detailed information for compound 272404

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 341.466 | Formula: C17H27NO4S
  • H donors: 1 H acceptors: 4 LogP: 2.64 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CN(C1CCC2CC1C2(C)C)C(=O)C(CSC(=O)C)C
  • InChi: 1S/C17H27NO4S/c1-10(9-23-11(2)19)16(22)18(8-15(20)21)14-6-5-12-7-13(14)17(12,3)4/h10,12-14H,5-9H2,1-4H3,(H,20,21)
  • InChiKey: KXRIOZZBVJVHQC-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Oryctolagus cuniculus Angiotensin-converting enzyme Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Angiotensin-converting enzyme family protein Get druggable targets OG5_131988 All targets in OG5_131988
Loa Loa (eye worm) angiotensin-converting enzyme family protein Get druggable targets OG5_131988 All targets in OG5_131988

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
Toxoplasma gondii aldose reductase, putative 0.0672 0.8619 1
Onchocerca volvulus 0.0672 0.8619 1
Loa Loa (eye worm) hypothetical protein 0.0672 0.8619 0.8619
Plasmodium falciparum aldo-keto reductase, putative 0.0195 0 0.5
Entamoeba histolytica aldose reductase, putative 0.0672 0.8619 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0672 0.8619 1
Trypanosoma brucei aldo-keto reductase, putative 0.0672 0.8619 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0672 0.8619 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0672 0.8619 0.8619
Echinococcus multilocularis aldo keto reductase 0.0672 0.8619 1
Mycobacterium leprae Conserved hypothetical protein 0.0477 0.5104 0.5922
Trichomonas vaginalis aldo/keto reductase, putative 0.0672 0.8619 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0672 0.8619 1
Entamoeba histolytica aldose reductase, putative 0.0672 0.8619 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0672 0.8619 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0672 0.8619 1
Echinococcus granulosus aldehyde reductase 0.0477 0.5104 0.5922
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0672 0.8619 1
Onchocerca volvulus 0.0672 0.8619 1
Loa Loa (eye worm) oxidoreductase 0.0672 0.8619 0.8619
Loa Loa (eye worm) oxidoreductase 0.0672 0.8619 0.8619
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0672 0.8619 1
Echinococcus granulosus aldo keto reductase 0.0672 0.8619 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0672 0.8619 0.8619
Echinococcus multilocularis aldo keto reductase 0.0672 0.8619 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0672 0.8619 0.8619
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0672 0.8619 1
Schistosoma mansoni pol-related 0.0672 0.8619 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0672 0.8619 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0672 0.8619 1
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0749 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0672 0.8619 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0672 0.8619 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0672 0.8619 1
Onchocerca volvulus 0.0672 0.8619 1
Echinococcus multilocularis aldehyde reductase 0.0477 0.5104 0.5922
Trypanosoma cruzi aldo/keto reductase, putative 0.0672 0.8619 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0672 0.8619 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0195 0 0.5
Echinococcus granulosus hypothetical protein 0.0672 0.8619 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0672 0.8619 1
Onchocerca volvulus 0.0672 0.8619 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0672 0.8619 1
Plasmodium vivax aldehyde reductase, putative 0.0195 0 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0672 0.8619 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0672 0.8619 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0672 0.8619 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0672 0.8619 1
Giardia lamblia Aldose reductase 0.0672 0.8619 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0672 0.8619 1
Leishmania major prostaglandin f synthase, putative 0.0672 0.8619 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0672 0.8619 1
Mycobacterium ulcerans oxidoreductase 0.0672 0.8619 1
Schistosoma mansoni aldo-keto reductase 0.0672 0.8619 1
Schistosoma mansoni microtubule-associated protein tau 0.0672 0.8617 0.9998
Plasmodium falciparum aldehyde reductase, putative 0.0195 0 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0672 0.8619 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0672 0.8619 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0672 0.8619 1
Entamoeba histolytica aldose reductase, putative 0.0672 0.8619 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0672 0.8619 1
Trypanosoma brucei prostaglandin f synthase 0.0672 0.8619 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0672 0.8619 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0672 0.8619 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0672 0.8619 1
Echinococcus multilocularis microtubule associated protein 2 0.0672 0.8617 0.9998
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0672 0.8619 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0672 0.8619 1
Loa Loa (eye worm) oxidoreductase 0.0672 0.8619 0.8619
Loa Loa (eye worm) oxidoreductase 0.0672 0.8619 0.8619
Echinococcus granulosus aldo keto reductase 0.0672 0.8619 1
Giardia lamblia Aldose reductase 0.0672 0.8619 0.5
Echinococcus granulosus microtubule associated protein 2 0.0672 0.8617 0.9998
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0672 0.8619 0.8619
Echinococcus granulosus aldo keto reductase 0.0672 0.8619 1
Leishmania major aldo-keto reductase-like protein 0.0672 0.8619 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0672 0.8619 1
Echinococcus multilocularis aldo keto reductase 0.0672 0.8619 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0672 0.8619 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0672 0.8619 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0672 0.8619 1
Echinococcus multilocularis aldo keto reductase 0.0672 0.8619 1
Onchocerca volvulus 0.0672 0.8619 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0672 0.8619 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0672 0.8619 1
Loa Loa (eye worm) oxidoreductase 0.0672 0.8619 0.8619
Trichomonas vaginalis aldo-keto reductase, putative 0.0672 0.8619 1
Onchocerca volvulus 0.0672 0.8619 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0672 0.8619 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0672 0.8619 1
Trypanosoma cruzi aldo-keto reductase 0.0672 0.8619 1
Schistosoma mansoni aldo-keto reductase 0.0672 0.8619 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0672 0.8619 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.045 uM In vitro inhibitory activity of the compound against rabbit lung Angiotensin I converting enzyme at pH 8.3 ChEMBL. 2981324
IC50 (binding) = 0.045 uM In vitro inhibitory activity of the compound against rabbit lung Angiotensin I converting enzyme at pH 8.3 ChEMBL. 2981324

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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