Detailed information for compound 942319

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 473.046 | Formula: C24H41ClN2O5
  • H donors: 3 H acceptors: 5 LogP: 7.18 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCCCCCCCC(=O)N[C@@H]([C@@H](c1ccc(cc1)[N+](=O)[O-])O)CO.Cl
  • InChi: 1S/C24H40N2O5.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23(28)25-22(19-27)24(29)20-15-17-21(18-16-20)26(30)31;/h15-18,22,24,27,29H,2-14,19H2,1H3,(H,25,28);1H/t22-,24-;/m1./s1
  • InChiKey: NMCWKJUKSYVVPD-NOURSWRJSA-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
Echinococcus granulosus protein arginine N methyltransferase 7 0.0035 0.0076 0.0147
Brugia malayi endonuclease G, mitochondrial precursor 0.0153 0.2351 0.2292
Echinococcus granulosus CREB binding protein 0.0064 0.0628 0.1218
Entamoeba histolytica hypothetical protein 0.0066 0.0674 1
Brugia malayi TAZ zinc finger family protein 0.0103 0.1391 0.1325
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.004 0.0174 0.0174
Entamoeba histolytica phosphatidylinositol-glycan biosynthesis class O protein, putative 0.004 0.0174 0.1633
Echinococcus multilocularis histone arginine methyltransferase CARMER 0.0035 0.0076 0.0176
Mycobacterium ulcerans hypothetical protein 0.004 0.0174 0.5
Echinococcus granulosus gpi ethanolamine phosphate transferase 3 0.004 0.0174 0.0336
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0255 0.4311 0.4311
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0153 0.2351 1
Echinococcus granulosus Endonuclease G 0.0153 0.2351 0.4558
Trypanosoma brucei endonuclease G, putative 0.0153 0.2351 0.5475
Brugia malayi hypothetical protein 0.0066 0.0674 0.0603
Brugia malayi AEL166Cp 0.004 0.0174 0.0098
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0255 0.4311 1
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0035 0.0076 1
Echinococcus multilocularis gpi ethanolamine phosphate transferase 3 0.004 0.0174 0.0402
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0214 0.3539 0.8209
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0174 0.0402
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0255 0.4311 0.4311
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0255 0.4311 1
Toxoplasma gondii bicoid-interacting protein BIN3 0.0035 0.0076 0.0322
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0255 0.4311 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0255 0.4311 0.4311
Schistosoma mansoni hypothetical protein 0.004 0.0174 0.0174
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0255 0.4311 1
Loa Loa (eye worm) CBP-B 0.0072 0.0783 0.0713
Echinococcus multilocularis CREB binding protein 0.0071 0.0766 0.1776
Leishmania major endonuclease G, putative 0.0153 0.2351 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0255 0.4311 0.4311
Schistosoma mansoni endonuclease related 0.0153 0.2351 0.2351
Loa Loa (eye worm) hypothetical protein 0.0066 0.0674 0.0603
Plasmodium vivax protein arginine N-methyltransferase 1, putative 0.0031 0 0.5
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.0153 0.2351 1
Plasmodium falciparum GPI ethanolamine phosphate transferase 3, putative 0.004 0.0174 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0174 0.0098
Loa Loa (eye worm) hypothetical protein 0.004 0.0174 0.0098
Schistosoma mansoni protein arginine n-methyltransferase 0.0035 0.0076 0.0076
Mycobacterium leprae hypothetical protein 0.004 0.0174 0.5
Brugia malayi hypothetical protein 0.004 0.0174 0.0098
Loa Loa (eye worm) type I phosphodiesterase/nucleotide pyrophosphatase 0.004 0.0174 0.0098
Echinococcus granulosus histone arginine methyltransferase CARMER 0.0035 0.0076 0.0147
Leishmania major arginine N-methyltransferase, type I 0.0035 0.0076 0.0322
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.0153 0.2351 1
Brugia malayi hypothetical protein 0.004 0.0174 0.0098
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0255 0.4311 0.8358
Schistosoma mansoni hypothetical protein 0.004 0.0174 0.0174
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0174 0.0402
Toxoplasma gondii histone arginine methyltransferase PRMT4/CARM1 0.0035 0.0076 0.0322
Loa Loa (eye worm) hypothetical protein 0.0214 0.3539 0.349
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0255 0.4311 0.8358
Schistosoma mansoni hypothetical protein 0.004 0.0174 0.0174
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) 0.0103 0.1391 0.1391
Echinococcus granulosus ectonucleotide 0.0214 0.3539 0.6861
Schistosoma mansoni hypothetical protein 0.025 0.4231 0.4231
Echinococcus multilocularis gpi ethanolamine phosphate transferase 1 0.004 0.0174 0.0402
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0214 0.3539 0.6861
Trypanosoma brucei Protein arginine N-methyltransferase 1 catalytic subunit 0.0066 0.0674 0.1441
Echinococcus multilocularis transferase 0.004 0.0174 0.0402
Schistosoma mansoni hypothetical protein 0.0035 0.0076 0.0076
Loa Loa (eye worm) hypothetical protein 0.0255 0.4311 0.4268
Trypanosoma cruzi endonuclease G, putative 0.0153 0.2351 1
Entamoeba histolytica arginine N-methyltransferase protein, putative 0.0066 0.0674 1
Echinococcus granulosus transferase 0.004 0.0174 0.0336
Echinococcus multilocularis ectonucleotide 0.0214 0.3539 0.8209
Leishmania major arginine N-methyltransferase, type III, putative;with=GeneDB:Tb927.7.5490 0.0035 0.0076 0.0322
Entamoeba histolytica phosphatidylinositol-glycan biosynthesis class O protein, putative 0.004 0.0174 0.1633
Echinococcus granulosus CREB binding protein 0.0103 0.1391 0.2697
Trypanosoma brucei GPI ethanolamine phosphate transferase 3, putative 0.004 0.0174 0.0235
Giardia lamblia Phosphatidylinositol-glycan biosynthesis, class O protein 0.004 0.0174 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.0174 0.0098
Schistosoma mansoni CREB-binding protein 2 0.0103 0.1391 0.1391
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0255 0.4311 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0174 0.0098
Echinococcus multilocularis Endonuclease G 0.0153 0.2351 0.5453
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0035 0.0076 1
Echinococcus multilocularis Alkaline phosphatase, core domain 0.004 0.0174 0.0402
Schistosoma mansoni hypothetical protein 0.004 0.0174 0.0174
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0153 0.2351 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0255 0.4311 0.8358
Loa Loa (eye worm) hypothetical protein 0.0048 0.0335 0.0262
Trypanosoma cruzi arginine N-methyltransferase, putative 0.0066 0.0674 0.2632
Trypanosoma brucei endonuclease G, putative 0.0153 0.2351 0.5475
Trypanosoma brucei RNA helicase, putative 0.025 0.4231 1
Echinococcus granulosus methyltransferase protein 5 0.0035 0.0076 0.0147
Trypanosoma brucei endonuclease G, putative 0.0153 0.2351 0.5475
Echinococcus multilocularis protein arginine N methyltransferase 7 0.0035 0.0076 0.0176
Loa Loa (eye worm) hypothetical protein 0.0255 0.4311 0.4268
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0035 0.0076 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0255 0.4311 1
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0255 0.4311 0.4268
Toxoplasma gondii histone arginine methyltransferase PRMT3 0.0035 0.0076 0.0322
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0549 1 1
Echinococcus granulosus probable protein arginine n-methyltransferase 0.0298 0.5158 1
Loa Loa (eye worm) hypothetical protein 0.0255 0.4311 0.4268
Schistosoma mansoni hypothetical protein 0.0549 1 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0174 0.0336
Leishmania major ethanolamine phosphotransferase, putative 0.004 0.0174 0.0738
Trypanosoma cruzi arginine N-methyltransferase, putative 0.0066 0.0674 0.2632
Onchocerca volvulus 0.0549 1 1
Onchocerca volvulus 0.0255 0.4311 0.4211
Onchocerca volvulus 0.0255 0.4311 0.4211
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0255 0.4311 0.8358
Trypanosoma cruzi endonuclease G, putative 0.0153 0.2351 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0255 0.4311 0.8358
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.004 0.0174 0.0098

Activities

Activity type Activity value Assay description Source Reference
Inhibition (ADMET) = 70 % Effect on lysosomal stability in human MCF7 cells assessed as Lysotracker Red uptake at 10 uM after 1 hr by FACS analysis ChEMBL. 25456083

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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