Detailed information for compound 304921

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 660.758 | Formula: C32H48N6O9
  • H donors: 8 H acceptors: 9 LogP: 1.46 Rotable bonds: 24
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC(C[C@@H]([C@@H]([C@H](C(=O)NCCCC(=O)O)O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1nc[nH]c1)C
  • InChi: 1S/C32H48N6O9/c1-19(2)14-22(26(41)27(42)30(45)34-13-9-12-25(39)40)36-29(44)24(16-21-17-33-18-35-21)37-28(43)23(15-20-10-7-6-8-11-20)38-31(46)47-32(3,4)5/h6-8,10-11,17-19,22-24,26-27,41-42H,9,12-16H2,1-5H3,(H,33,35)(H,34,45)(H,36,44)(H,37,43)(H,38,46)(H,39,40)/t22-,23-,24-,26-,27+/m0/s1
  • InChiKey: WEBBJPGIYDHVGY-VHFKECKOSA-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
Trichomonas vaginalis AGC family protein kinase 0.0887 1 1
Trichomonas vaginalis AGC family protein kinase 0.0887 1 1
Loa Loa (eye worm) AGC/NDR protein kinase 0.0296 0.287 0.2858
Echinococcus multilocularis nervana 2 0.0567 0.6142 0.943
Chlamydia trachomatis glutamine binding protein 0.0058 0 0.5
Schistosoma mansoni atypical protein kinase C 0.0296 0.287 0.4392
Schistosoma mansoni serine/threonine protein kinase 0.0296 0.287 0.4392
Echinococcus granulosus serine threonine protein kinase nrc 0.0574 0.6219 0.9548
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0058 0 0.5
Schistosoma mansoni serine/threonine kinase 0.0296 0.287 0.4392
Schistosoma mansoni serine/threonine protein kinase 0.0296 0.287 0.4392
Schistosoma mansoni serine/threonine protein kinase 0.0296 0.287 0.4392
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0296 0.287 0.4392
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0058 0 0.5
Echinococcus granulosus protein kinase c epsilon type 0.0296 0.287 0.4392
Schistosoma mansoni serine/threonine protein kinase 0.0296 0.287 0.4392
Echinococcus granulosus serine:threonine protein kinase N2 0.0296 0.287 0.4392
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0296 0.287 0.4392
Trichomonas vaginalis AGC family protein kinase 0.0887 1 1
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0574 0.6219 1
Echinococcus granulosus protein kinase c iota type 0.0296 0.287 0.4392
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0058 0 0.5
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0296 0.287 0.4392
Echinococcus granulosus serine/threonine protein kinase 0.0598 0.6512 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0567 0.6142 0.943
Trichomonas vaginalis AGC family protein kinase 0.032 0.3163 0.3152
Echinococcus multilocularis serine threonine protein kinase 0.0296 0.287 0.4392
Schistosoma mansoni serine/threonine-protein kinase 0.0598 0.6512 1
Echinococcus multilocularis serine:threonine protein kinase N2 0.0296 0.287 0.4392
Echinococcus granulosus nervana 2 0.0567 0.6142 0.943
Trichomonas vaginalis AGC family protein kinase 0.0887 1 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0058 0 0.5
Echinococcus granulosus nervana 2 0.0567 0.6142 0.943
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0296 0.287 0.2858
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0296 0.287 0.4392
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.0289 0.2793 0.2781
Entamoeba histolytica protein kinase, putative 0.0887 1 1
Echinococcus multilocularis protein kinase c iota type 0.0296 0.287 0.4392
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0058 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.0296 0.287 0.2858
Echinococcus multilocularis serine:threonine protein kinase 38 0.0296 0.287 0.4392
Loa Loa (eye worm) AGC/PKN protein kinase 0.0296 0.287 0.2858
Brugia malayi p70 ribosomal S6 kinase beta 0.0863 0.9707 0.9589
Entamoeba histolytica protein kinase, putative 0.0887 1 1
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0296 0.287 0.2858
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0598 0.6512 1
Schistosoma mansoni serine/threonine protein kinase 0.0296 0.287 0.4392
Trichomonas vaginalis AGC family protein kinase 0.0887 1 1
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0574 0.6219 0.9548
Trypanosoma brucei rac serine-threonine kinase, putative 0.0887 1 0.5
Echinococcus multilocularis rac serine:threonine kinase 0.0598 0.6512 1
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0296 0.287 0.4392
Giardia lamblia Kinase, AGC PKA 0.0574 0.6219 0.5
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.1402 0.2133
Echinococcus multilocularis Glutaredoxin protein 5 0.0567 0.6142 0.943
Entamoeba histolytica PH domain containing protein kinase, putative 0.0598 0.6512 0.5109
Toxoplasma gondii AGC kinase 0.0863 0.9707 1
Loa Loa (eye worm) hypothetical protein 0.0296 0.287 0.2858
Echinococcus granulosus Protein kinase C brain isozyme 0.0296 0.287 0.4392
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0296 0.287 0.2858
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0574 0.6219 1
Trichomonas vaginalis AGC family protein kinase 0.0296 0.287 0.2858
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0296 0.287 0.4392
Echinococcus multilocularis nmda type glutamate receptor 0.008 0.0271 0.0392
Schistosoma mansoni serine/threonine protein kinase 0.0296 0.287 0.4392
Echinococcus granulosus nmda type glutamate receptor 0.008 0.0271 0.0392
Entamoeba histolytica protein kinase 2, putative 0.0574 0.6219 0.4697
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.1402 0.2133
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0574 0.6219 0.9548
Trichomonas vaginalis AGC family protein kinase 0.0887 1 1
Echinococcus granulosus Glutaredoxin protein 5 0.0567 0.6142 0.943
Schistosoma mansoni serine/threonine-protein kinase 0.0598 0.6512 1
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0863 0.9707 0.9706
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0296 0.287 0.2858
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0567 0.6142 0.943
Echinococcus granulosus NDR protein kinase 0.0296 0.287 0.4392
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0296 0.287 0.4392
Echinococcus granulosus protein kinase C gamma type 0.0296 0.287 0.4392
Trichomonas vaginalis AGC family protein kinase 0.0887 1 1
Loa Loa (eye worm) AGC/AKT protein kinase 0.0887 1 1
Echinococcus multilocularis nervana 2 0.0567 0.6142 0.943
Schistosoma mansoni serine/threonine protein kinase 0.0296 0.287 0.4392
Trichomonas vaginalis AGC family protein kinase 0.0296 0.287 0.2858
Echinococcus multilocularis protein kinase c epsilon type 0.0296 0.287 0.4392
Entamoeba histolytica protein kinase, putative 0.0863 0.9707 0.9589
Entamoeba histolytica PH domain containing protein kinase, putative 0.0598 0.6512 0.5109
Trypanosoma cruzi Protein kinase B 0.0598 0.6512 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.008 0.0271 0.0392
Echinococcus multilocularis serine:threonine protein kinase N2 0.0296 0.287 0.4392

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 63 uM Inhibitory activity of the compound against renin was determined ChEMBL. No reference
IC50 (binding) = 63 uM Inhibitory activity of the compound against renin was determined ChEMBL. No reference

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.
 
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External resources for this compound

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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