Detailed information for compound 123240

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 735.87 | Formula: C38H53N7O8
  • H donors: 1 H acceptors: 4 LogP: 6.99 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N1CCN(C1=Nc1ccc(cc1)Nc1ccc(cc1)N=C1N(CCN1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC(C)(C)C
  • InChi: 1S/C38H53N7O8/c1-35(2,3)50-31(46)42-21-22-43(32(47)51-36(4,5)6)29(42)40-27-17-13-25(14-18-27)39-26-15-19-28(20-16-26)41-30-44(33(48)52-37(7,8)9)23-24-45(30)34(49)53-38(10,11)12/h13-20,39H,21-24H2,1-12H3
  • InChiKey: AVVQXOHHXDDFSF-UHFFFAOYSA-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 PIKK family atypical protein kinase 0.00433439 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.00433439 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.00433439 0 0.5
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.00433439 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.00433439 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.00433439 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.00433439 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.00433439 0 0.5
Brugia malayi Protein kinase domain containing protein 0.00535537 0.0157281 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.00433439 0 0.5
Brugia malayi Kringle domain containing protein 0.00535537 0.0157281 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.00433439 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.00433439 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.00433439 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.00433439 0 0.5
Schistosoma mansoni hypothetical protein 0.00535537 0.0157281 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.00433439 0 0.5
Trypanosoma brucei target of rapamycin kinase 3, putative 0.00433439 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.00433439 0 0.5
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.00433439 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.00433439 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00535537 0.0157281 1
Echinococcus multilocularis tissue type plasminogen activator 0.00535537 0.0157281 0.0157281
Toxoplasma gondii PAN domain-containing protein 0.0336464 0.45155 1
Echinococcus granulosus tissue type plasminogen activator 0.00535537 0.0157281 0.0157281
Giardia lamblia GTOR 0.00433439 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.00433439 0 0.5
Echinococcus granulosus DNA dependent protein kinase catalytic subunit 0.0692486 1 1
Leishmania major hypothetical protein, conserved 0.00535537 0.0157281 0.0473146
Trichomonas vaginalis PIKK family atypical protein kinase 0.00433439 0 0.5
Plasmodium falciparum cysteine repeat modular protein 1 0.00535537 0.0157281 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0251846 0.321196 1
Trypanosoma cruzi hypothetical protein, conserved 0.00535537 0.0157281 0.0489674
Toxoplasma gondii kringle domain-containing protein 0.00535537 0.0157281 0.0348313
Onchocerca volvulus 0.00535537 0.0157281 0.5
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0692486 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.00433439 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.00433439 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.00433439 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.00433439 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.00433439 0 0.5
Leishmania major hypothetical protein, conserved 0.0259129 0.332415 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.00433439 0 0.5
Plasmodium vivax cysteine repeat modular protein 1, putative 0.00535537 0.0157281 0.5
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.00433439 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.00433439 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.00433439 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.00433439 0 0.5
Toxoplasma gondii PAN domain-containing protein 0.0336464 0.45155 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.00433439 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.00433439 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.00433439 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.00433439 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.00433439 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.00433439 0 0.5
Loa Loa (eye worm) TK/ROR protein kinase 0.00535537 0.0157281 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.048 uM In vitro antitrypanosomal activity against Trypanosoma brucei rhodesiense ChEMBL. 15084128
IC50 (functional) = 0.048 uM Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 ChEMBL. 18247550
IC50 (functional) = 0.048 uM Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 ChEMBL. 18247550
IC50 (functional) = 0.048 uM In vitro antitrypanosomal activity against Trypanosoma brucei rhodesiense ChEMBL. 15084128
IC50 (functional) = 0.059 uM Antiplasmodial activity against Plasmodium falciparum K1 by [3H]hypoxanthine incorporation assay ChEMBL. 18247550
IC50 (functional) = 0.059 uM Antiplasmodial activity against Plasmodium falciparum K1 by [3H]hypoxanthine incorporation assay ChEMBL. 18247550
IC50 (ADMET) 9.8 uM Cytotoxic activity of the compound against rat L6 cells ChEMBL. 15084128
IC50 (ADMET) = 9.8 uM Cytotoxicity against rat L6 cells ChEMBL. 18247550
IC50 (functional) = 170.7 uM Inhibition of ferriprotoporphyrin 9 biomineralization ChEMBL. 18247550
Ratio (functional) = 202 Ratio of cytotoxicity against L6 cells to that of antitrypanosomal activity against Trypanosoma brucei rhodesiense ChEMBL. 15084128
Ratio IC50 (functional) = 166 Selectivity index, ratio of IC50 for rat L6 cells to IC50 for Plasmodium falciparum K1 ChEMBL. 18247550

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei gambiense 15084128
Plasmodium falciparum ChEMBL23 18247550

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

2 literature references were collected for this gene.

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