Detailed information for compound 1819045

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 450.528 | Formula: C20H22N2O6S2
  • H donors: 2 H acceptors: 6 LogP: -0.87 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CS[C@@]12C[C@H]3[C@H](N1C(=O)[C@]1(N(C2=O)[C@@H]2[C@@H](O)C=CC(=O)[C@H]2C1)SC)[C@@H](O)C=CC3=O
  • InChi: 1S/C20H22N2O6S2/c1-29-19-7-9-11(23)3-5-13(25)15(9)21(19)18(28)20(30-2)8-10-12(24)4-6-14(26)16(10)22(20)17(19)27/h3-6,9-10,13-16,25-26H,7-8H2,1-2H3/t9-,10-,13+,14+,15+,16+,19-,20-/m1/s1
  • InChiKey: FWPMSYUTOOUASJ-ZBRHZZJPSA-N  

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 Importin beta-1 subunit, putative 0.0026 0 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0063 0.0448 0.044
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.0242 0.2564 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0163 0.0108
Leishmania major endonuclease G, putative 0.0242 0.2564 1
Schistosoma mansoni hypothetical protein 0.0337 0.3685 0.364
Schistosoma mansoni microtubule-associated protein tau 0.0755 0.8638 0.8628
Schistosoma mansoni hypothetical protein 0.0039 0.0163 0.0093
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0242 0.2564 1
Brugia malayi hypothetical protein 0.0063 0.0448 0.038
Schistosoma mansoni hypothetical protein 0.087 1 1
Entamoeba histolytica hypothetical protein 0.0039 0.0163 0.3645
Onchocerca volvulus 0.0403 0.447 0.4211
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0337 0.3685 0.364
Loa Loa (eye worm) hypothetical protein 0.034 0.3719 0.3675
Loa Loa (eye worm) hypothetical protein 0.0055 0.0343 0.0274
Loa Loa (eye worm) hypothetical protein 0.0063 0.0448 0.038
Schistosoma mansoni hypothetical protein 0.0063 0.0448 0.038
Schistosoma mansoni hypothetical protein 0.0063 0.0448 0.038
Echinococcus multilocularis gpi ethanolamine phosphate transferase 3 0.0063 0.0448 0.044
Echinococcus multilocularis microtubule associated protein 2 0.0755 0.8638 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.0448 0.038
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0403 0.447 0.4431
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.087 1 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.034 0.3719 0.4259
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0403 0.447 0.5135
Echinococcus multilocularis Endonuclease G 0.0242 0.2564 0.2911
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0 0.5
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0403 0.447 0.5135
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0403 0.447 0.4431
Plasmodium falciparum GPI ethanolamine phosphate transferase 3, putative 0.0063 0.0448 1
Entamoeba histolytica hypothetical protein 0.0039 0.0163 0.3645
Onchocerca volvulus 0.0403 0.447 0.4211
Trichomonas vaginalis importin beta-1, putative 0.0026 0 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0403 0.447 0.5135
Brugia malayi RNA, U transporter 1 0.009 0.0759 0.0694
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0403 0.447 0.5135
Plasmodium vivax importin-beta 2, putative 0.0032 0.0071 0.5
Schistosoma mansoni hypothetical protein 0.0063 0.0448 0.038
Loa Loa (eye worm) hypothetical protein 0.0063 0.0448 0.038
Brugia malayi endonuclease G, mitochondrial precursor 0.0242 0.2564 0.2511
Echinococcus granulosus snurportin 1 0.0337 0.3685 0.4219
Giardia lamblia Phosphatidylinositol-glycan biosynthesis, class O protein 0.0063 0.0448 0.5
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0063 0.0448 0.044
Schistosoma mansoni endonuclease related 0.0242 0.2564 0.2511
Trypanosoma cruzi endonuclease G, putative 0.0242 0.2564 1
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0163 0.0093
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0063 0.0448 0.038
Loa Loa (eye worm) hypothetical protein 0.0403 0.447 0.4431
Entamoeba histolytica hypothetical protein 0.0039 0.0163 0.3645
Loa Loa (eye worm) hypothetical protein 0.0403 0.447 0.4431
Entamoeba histolytica phosphatidylinositol-glycan biosynthesis class O protein, putative 0.0063 0.0448 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.034 0.3719 0.4259
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0403 0.447 0.5135
Trypanosoma brucei endonuclease G, putative 0.0242 0.2564 1
Loa Loa (eye worm) hypothetical protein 0.0403 0.447 0.4431
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0403 0.447 0.5135
Echinococcus granulosus gpi ethanolamine phosphate transferase 3 0.0063 0.0448 0.044
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0403 0.447 0.4431
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.0242 0.2564 1
Mycobacterium leprae hypothetical protein 0.0063 0.0448 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0403 0.447 0.5135
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0403 0.447 0.5135
Schistosoma mansoni hypothetical protein 0.0063 0.0448 0.038
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0403 0.447 0.5135
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0242 0.2564 1
Trypanosoma cruzi endonuclease G, putative 0.0242 0.2564 1
Loa Loa (eye worm) type I phosphodiesterase/nucleotide pyrophosphatase 0.0063 0.0448 0.038
Echinococcus granulosus transferase 0.0063 0.0448 0.044
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.0343 0.0274
Trypanosoma brucei endonuclease G, putative 0.0242 0.2564 1
Onchocerca volvulus 0.087 1 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0063 0.0448 0.044
Echinococcus granulosus microtubule associated protein 2 0.0755 0.8638 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.0343 0.0274
Echinococcus multilocularis Alkaline phosphatase, core domain 0.0063 0.0448 0.044
Entamoeba histolytica hypothetical protein 0.0039 0.0163 0.3645
Echinococcus granulosus Endonuclease G 0.0242 0.2564 0.2911
Echinococcus multilocularis transferase 0.0063 0.0448 0.044
Echinococcus multilocularis gpi ethanolamine phosphate transferase 1 0.0063 0.0448 0.044
Trypanosoma brucei GPI ethanolamine phosphate transferase 3, putative 0.0063 0.0448 0.1512
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0403 0.447 0.4431
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0139 0.0068
Schistosoma mansoni hypothetical protein 0.0037 0.0139 0.0068
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0403 0.447 0.4431
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0403 0.447 0.5135
Echinococcus multilocularis ectonucleotide 0.034 0.3719 0.4259
Leishmania major ethanolamine phosphotransferase, putative 0.0063 0.0448 0.1746
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0063 0.0448 0.038
Echinococcus multilocularis snurportin 1 0.0337 0.3685 0.4219
Mycobacterium ulcerans hypothetical protein 0.0063 0.0448 0.5
Brugia malayi hypothetical protein 0.0039 0.0163 0.0093
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0163 0.0108
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0403 0.447 0.5135
Entamoeba histolytica phosphatidylinositol-glycan biosynthesis class O protein, putative 0.0063 0.0448 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.0343 0.0274
Echinococcus granulosus ectonucleotide 0.034 0.3719 0.4259
Loa Loa (eye worm) hypothetical protein 0.0063 0.0448 0.038
Brugia malayi hypothetical protein 0.0063 0.0448 0.038
Loa Loa (eye worm) hypothetical protein 0.0037 0.0139 0.0068
Trypanosoma brucei endonuclease G, putative 0.0242 0.2564 1
Brugia malayi AEL166Cp 0.0063 0.0448 0.038

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.2 uM Cytotoxicity against human MGC803 cells after 24 hrs by SRB assay ChEMBL. 24370114

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24370114

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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