Detailed information for compound 451824

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 535.633 | Formula: C26H41N5O7
  • H donors: 4 H acceptors: 6 LogP: 4.01 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCC(=O)O[C@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc(NC(=O)CCCCCCC)[nH]c2=O)CO
  • InChi: 1S/C26H41N5O7/c1-3-5-7-9-11-13-18(33)28-26-29-23-20(24(36)30-26)27-16-31(23)25-22(21(35)17(15-32)37-25)38-19(34)14-12-10-8-6-4-2/h16-17,21-22,25,32,35H,3-15H2,1-2H3,(H2,28,29,30,33,36)/t17-,21-,22+,25-/m1/s1
  • InChiKey: YACNZCYULMFHME-SQTZCGGWSA-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 voltage gated potassium channel 0.0011 0.0107 0.1145
Onchocerca volvulus Putative fad oxidoreductase 0.0027 0.0621 0.5
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.0292 0.9147 1
Echinococcus multilocularis glycerol 3 phosphate dehydrogenase 0.0027 0.0621 0.6623
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0027 0.0621 0.5
Echinococcus multilocularis voltage gated potassium channel 0.0011 0.0107 0.1145
Loa Loa (eye worm) hypothetical protein 0.0027 0.0621 0.0621
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0036 0.0938 0.0938
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0319 1 1
Chlamydia trachomatis D-amino acid dehydrogenase 0.0027 0.0621 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.0861 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0036 0.0938 1
Schistosoma mansoni ATP:guanidino kinase (Smc74) 0.0027 0.0621 0.0621
Brugia malayi pyruvate dehydrogenase phosphatase regulatory subunit precursor 0.0027 0.0621 0.6623
Leishmania major hypothetical protein, conserved 0.0027 0.0621 0.5
Toxoplasma gondii FAD-dependent glycerol-3-phosphate dehydrogenase 0.0027 0.0621 0.5
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0027 0.0621 0.5
Echinococcus granulosus glycerol 3 phosphate dehydrogenase 0.0027 0.0621 0.6623
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.0027 0.0621 0.5
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.0027 0.0621 0.5
Brugia malayi RE18450p 0.0027 0.0621 0.6623
Loa Loa (eye worm) glycerol-3-phosphate dehydrogenase 0.0027 0.0621 0.0621
Brugia malayi cDNA sequence BC016226 0.0027 0.0621 0.6623
Schistosoma mansoni glycerol-3-phosphate dehydrogenase 0.0027 0.0621 0.0621
Brugia malayi dimethylglycine dehydrogenase, mitochondrial precursor, putative 0.0027 0.0621 0.6623
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0036 0.0938 1
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0027 0.0621 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0107 0.0107
Echinococcus multilocularis FAD dependent oxidoreductase domain containing protein 0.0027 0.0621 0.6623
Loa Loa (eye worm) hypothetical protein 0.0027 0.0621 0.0621
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.0027 0.0621 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.0621 0.0621
Echinococcus granulosus FAD dependent oxidoreductase domain containing protein 0.0027 0.0621 0.6623
Schistosoma mansoni fad oxidoreductase 0.0027 0.0621 0.0621
Loa Loa (eye worm) hypothetical protein 0.0032 0.0784 0.0784
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0027 0.0621 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0036 0.0938 1
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.0319 1 1
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0027 0.0621 0.5
Schistosoma mansoni fad oxidoreductase 0.0027 0.0621 0.0621
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0027 0.0621 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.0861 1
Schistosoma mansoni d-amino acid oxidase 0.0319 1 1
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0027 0.0621 0.5
Onchocerca volvulus Dimethylglycine dehydrogenase, mitochondrial homolog 0.0027 0.0621 0.5
Schistosoma mansoni NAD dehydrogenase 0.0027 0.0621 0.0621
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.0027 0.0621 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0107 0.0107
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0011 0.0107 0.1145
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0011 0.0107 0.1145
Schistosoma mansoni voltage-gated potassium channel 0.004 0.1046 0.1046
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0027 0.0621 0.5
Schistosoma mansoni voltage-gated potassium channel 0.004 0.1046 0.1046
Loa Loa (eye worm) hypothetical protein 0.0011 0.0107 0.0107
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.0027 0.0621 0.5
Toxoplasma gondii hypothetical protein 0.0027 0.0621 0.5
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.0027 0.0621 0.5
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.0027 0.0621 0.5
Onchocerca volvulus Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog 0.0027 0.0621 0.5
Plasmodium vivax FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0027 0.0621 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0011 0.0107 0.1145
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.0027 0.0621 0.5
Leishmania major hypothetical protein, conserved 0.0027 0.0621 0.5
Entamoeba histolytica anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative 0.0027 0.0621 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 500 uM Inhibition of human TK1 assessed as [methyl-3H]dThd phosphorylation ChEMBL. 17324575
IC50 (binding) > 500 uM Inhibition of human TK2 assessed as [methyl-3H]dThd phosphorylation ChEMBL. 17324575
IC50 (binding) > 500 uM Inhibition of HSV1 TK assessed as [methyl-3H]dThd phosphorylation ChEMBL. 17324575
IC50 (binding) > 500 uM Inhibition of Drosophila melanogaster dNK assessed as [methyl-3H]dThd phosphorylation ChEMBL. 17324575
IC50 (binding) > 500 uM Inhibition of VZV TK assessed as [methyl-3H]dThd phosphorylation ChEMBL. 17324575
IC50 (binding) > 500 uM Inhibition of Drosophila melanogaster dGK assessed as [methyl-3H]dThd phosphorylation ChEMBL. 17324575
IC50 (binding) > 500 uM Inhibition of human TK1 assessed as [methyl-3H]dThd phosphorylation ChEMBL. 17324575
IC50 (binding) > 500 uM Inhibition of human TK2 assessed as [methyl-3H]dThd phosphorylation ChEMBL. 17324575
IC50 (binding) > 500 uM Inhibition of HSV1 TK assessed as [methyl-3H]dThd phosphorylation ChEMBL. 17324575
IC50 (binding) > 500 uM Inhibition of Drosophila melanogaster dNK assessed as [methyl-3H]dThd phosphorylation ChEMBL. 17324575
IC50 (binding) > 500 uM Inhibition of VZV TK assessed as [methyl-3H]dThd phosphorylation ChEMBL. 17324575
IC50 (binding) > 500 uM Inhibition of Drosophila melanogaster dGK assessed as [methyl-3H]dThd phosphorylation ChEMBL. 17324575

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.

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