Detailed information for compound 1186271

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 422.497 | Formula: C16H30N4O7S
  • H donors: 4 H acceptors: 6 LogP: -0.84 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)CCCCNS(=O)(=O)C)C
  • InChi: 1S/C16H30N4O7S/c1-10(18-12(3)21)14(22)20-13(8-6-7-9-17-28(5,25)26)15(23)19-11(2)16(24)27-4/h10-11,13,17H,6-9H2,1-5H3,(H,18,21)(H,19,23)(H,20,22)/t10-,11-,13-/m0/s1
  • InChiKey: GODAQVMWJSVXNR-GVXVVHGQSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 Ataxin 2 N terminaldomain containing protein 0.0011 0.0042 0.0056
Schistosoma mansoni hypothetical protein 0.0011 0.0042 0.0042
Brugia malayi glucose-6-phosphate dehydrogenase 0.0101 0.746 1
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.011 0.8205 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0042 0.0056
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.0605 0.081
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.011 0.8205 1
Echinococcus granulosus mixed lineage leukemia protein mll 0.0015 0.0371 0.0497
Onchocerca volvulus 0.0062 0.4235 1
Entamoeba histolytica hypothetical protein 0.0078 0.5583 0.5
Echinococcus granulosus cpg binding protein 0.0066 0.4528 0.607
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0015 0.0371 0.0371
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0015 0.0371 0.0497
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.0101 0.746 0.746
Schistosoma mansoni cpg binding protein 0.0062 0.4235 0.4235
Echinococcus multilocularis cpg binding protein 0.0066 0.4528 0.607
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0605 0.081
Echinococcus multilocularis GPCR, family 2 0.0018 0.0605 0.081
Trypanosoma cruzi Glucose-6-phosphate dehydrogenase, putative 0.0032 0.1785 0.0924
Schistosoma mansoni hypothetical protein 0.0018 0.0605 0.0605
Brugia malayi hypothetical protein 0.0025 0.1208 0.1619
Trypanosoma brucei glucose-6-phosphate 1-dehydrogenase 0.0101 0.746 1
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0101 0.746 1
Mycobacterium tuberculosis Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) 0.0035 0.1996 0.5
Brugia malayi hypothetical protein 0.0016 0.0458 0.0614
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0015 0.0371 0.0497
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.011 0.8205 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.387 0.5188
Loa Loa (eye worm) hypothetical protein 0.0025 0.1208 0.1619
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0605 0.081
Brugia malayi hypothetical protein 0.0078 0.5583 0.7484
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0019 0.0684 0.0917
Entamoeba histolytica hypothetical protein 0.0078 0.5583 0.5
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative 0.0101 0.746 1
Echinococcus granulosus GPCR family 2 0.0018 0.0605 0.081
Brugia malayi F/Y-rich N-terminus family protein 0.0019 0.0664 0.089
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0033 0.1866 0.1052
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0019 0.0684 0.0917
Schistosoma mansoni hypothetical protein 0.0018 0.0605 0.0605
Brugia malayi CXXC zinc finger family protein 0.0062 0.4235 0.5677
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.0101 0.746 1
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0066 0.4558 0.4392
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.011 0.8205 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0117 0.8835 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.0605 0.081
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.011 0.8205 0.9174
Schistosoma mansoni hypothetical protein 0.0039 0.2359 0.2359
Loa Loa (eye worm) hypothetical protein 0.0058 0.387 0.5188
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.0101 0.746 1
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.0101 0.746 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.0605 0.081
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.2359 0.3162
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.387 0.5188
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0605 0.081
Schistosoma mansoni hypothetical protein 0.0078 0.5583 0.5583
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.0605 0.081
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0101 0.746 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0605 0.081
Loa Loa (eye worm) hypothetical protein 0.0039 0.2359 0.3162
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.0101 0.746 0.5
Entamoeba histolytica hypothetical protein 0.0078 0.5583 0.5
Schistosoma mansoni cpg binding protein 0.0066 0.4528 0.4528
Loa Loa (eye worm) CXXC zinc finger family protein 0.0062 0.4235 0.5677
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.0101 0.746 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0078 0.5583 0.7484
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.011 0.8205 1
Schistosoma mansoni hypothetical protein 0.0018 0.0605 0.0605
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0015 0.0371 0.0497
Schistosoma mansoni cpg binding protein 0.0066 0.4528 0.4528
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.387 0.5188
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.011 0.8205 1
Loa Loa (eye worm) histone methyltransferase 0.0019 0.0684 0.0917
Schistosoma mansoni transcription factor LCR-F1 0.0078 0.5583 0.5583
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0078 0.5583 0.7484
Entamoeba histolytica hypothetical protein 0.0078 0.5583 0.5
Schistosoma mansoni hypothetical protein 0.0018 0.0605 0.0605

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 8 % Inhibition of GST-SIRT2 at 200 uM after 1 hr by Fluor de Lys fluorescence assay ChEMBL. 20630764
Inhibition (binding) = 17 % Inhibition of GST-SIRT1 at 200 uM after 1 hr by Fluor de Lys fluorescence assay ChEMBL. 20630764

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.