Detailed information for compound 1726612

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 302.175 | Formula: C13H27BN2O5
  • H donors: 5 H acceptors: 5 LogP: -2.91 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OB(CCCC[C@](C(=O)O)(CCN1CCC(CC1)O)N)O
  • InChi: 1S/C13H27BN2O5/c15-13(12(18)19,5-1-2-7-14(20)21)6-10-16-8-3-11(17)4-9-16/h11,17,20-21H,1-10,15H2,(H,18,19)/t13-/m1/s1
  • InChiKey: UHWQKUOVUQHTSA-CYBMUJFWSA-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
Homo sapiens arginase 1 Starlite/ChEMBL References
Homo sapiens arginase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K01476 arginase [EC3.5.3.1], putative Get druggable targets OG5_128245 All targets in OG5_128245
Leishmania major arginase Get druggable targets OG5_128245 All targets in OG5_128245
Leishmania mexicana arginase Get druggable targets OG5_128245 All targets in OG5_128245
Echinococcus multilocularis arginase 2, mitochondrial Get druggable targets OG5_128245 All targets in OG5_128245
Candida albicans likely arginase similar to S. cerevisiae CAR1 (YPL111W) involved in arginine catabolism to ornithine Get druggable targets OG5_128245 All targets in OG5_128245
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128245 All targets in OG5_128245
Echinococcus granulosus 3'partial|arginase 2 mitochondrial Get druggable targets OG5_128245 All targets in OG5_128245
Candida albicans likely arginase similar to S. cerevisiae CAR1 (YPL111W) involved in arginine catabolism to ornithine Get druggable targets OG5_128245 All targets in OG5_128245
Trichomonas vaginalis Arginase, putative Get druggable targets OG5_128245 All targets in OG5_128245
Echinococcus multilocularis Get druggable targets OG5_128245 All targets in OG5_128245
Plasmodium falciparum arginase Get druggable targets OG5_128245 All targets in OG5_128245
Plasmodium yoelii arginase Get druggable targets OG5_128245 All targets in OG5_128245
Leishmania donovani arginase Get druggable targets OG5_128245 All targets in OG5_128245
Plasmodium vivax arginase, putative Get druggable targets OG5_128245 All targets in OG5_128245
Leishmania infantum arginase Get druggable targets OG5_128245 All targets in OG5_128245
Schistosoma mansoni arginase Get druggable targets OG5_128245 All targets in OG5_128245
Plasmodium yoelii arginase Get druggable targets OG5_128245 All targets in OG5_128245
Plasmodium berghei arginase Get druggable targets OG5_128245 All targets in OG5_128245
Entamoeba histolytica Arginase, putative Get druggable targets OG5_128245 All targets in OG5_128245
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128245 All targets in OG5_128245
Leishmania braziliensis arginase Get druggable targets OG5_128245 All targets in OG5_128245
Echinococcus granulosus arginase 2 mitochondrial Get druggable targets OG5_128245 All targets in OG5_128245
Plasmodium knowlesi arginase, putative Get druggable targets OG5_128245 All targets in OG5_128245

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
Trichomonas vaginalis conserved hypothetical protein 0.0414 0.7578 0.5
Entamoeba histolytica Arginase, putative 0.0414 0.7578 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0414 0.7578 0.5
Leishmania major arginase 0.0414 0.7578 1
Trichomonas vaginalis Arginase, putative 0.0414 0.7578 0.5
Plasmodium vivax arginase, putative 0.0414 0.7578 0.5
Plasmodium falciparum arginase 0.0414 0.7578 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 230 nM Inhibition of human recombinant full length arginase I overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea formation after 60 mins by spectrophotometric analysis ChEMBL. 23472952
IC50 (binding) = 420 nM Inhibition of human recombinant fully active truncated form of arginase 2 overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea formation after 60 mins by spectrophotometric analysis ChEMBL. 23472952

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.