Detailed information for compound 1850955

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 391.441 | Formula: C18H21N3O5S
  • H donors: 1 H acceptors: 4 LogP: 3.65 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(N(S(=O)(=O)c1cc2Oc3ccccc3Nc2c(c1)[N+](=O)[O-])C(C)C)C
  • InChi: 1S/C18H21N3O5S/c1-11(2)20(12(3)4)27(24,25)13-9-15(21(22)23)18-17(10-13)26-16-8-6-5-7-14(16)19-18/h5-12,19H,1-4H3
  • InChiKey: XOLCWBBYIKXQIU-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
Loa Loa (eye worm) G protein-coupled receptor kinase 1 0.0113 0.2604 0.2585
Trypanosoma cruzi ubiquitin-activating enzyme E1, putative 0.0047 0.0352 0.1461
Plasmodium vivax ubiquitin-activating enzyme E1C, putative 0.0107 0.2408 1
Trypanosoma cruzi casein kinase, putative 0.0037 0.0026 0.0106
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.0049 0.0417 0.0566
Echinococcus multilocularis SUMO activating enzyme subunit 1 0.006 0.0786 0.0763
Echinococcus multilocularis NEDD8 activating enzyme E1 regulatory subunit 0.0051 0.05 0.0476
Trypanosoma cruzi casein kinase, putative 0.0037 0.0026 0.0106
Trypanosoma cruzi casein kinase, putative 0.0037 0.0026 0.0106
Trypanosoma brucei NEDD8-activating enzyme E1 regulatory subunit, putative 0.0051 0.05 0.1992
Trypanosoma cruzi ubiquitin activating enzyme, putative 0.0107 0.2408 1
Trypanosoma cruzi ubiquitin-activating enzyme E1, putative 0.0077 0.1377 0.5719
Trypanosoma cruzi casein kinase, putative 0.0037 0.0026 0.0106
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.0109 0.2451 0.3511
Brugia malayi ube1-prov protein 0.0138 0.346 0.3443
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.024 0.6935 1
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.0051 0.05 0.0687
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0113 0.2604 0.2585
Schistosoma mansoni clathrin coat associated protein ap-50 0.0088 0.1758 0.1737
Toxoplasma gondii NEDD8-activating enzyme E1 catalytic subunit 0.033 1 1
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0126 0.303 0.3012
Trypanosoma cruzi ubiquitin activating enzyme, putative 0.0107 0.2408 1
Leishmania major hypothetical protein, conserved 0.0051 0.05 0.1992
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0126 0.303 0.3012
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.0109 0.2451 0.3511
Plasmodium falciparum NEDD8-activating enzyme E1 catalytic subunit, putative 0.0107 0.2408 0.6937
Echinococcus multilocularis NEDD8 activating enzyme E1 catalytic subunit 0.033 1 1
Echinococcus multilocularis ubiquitin modifier activating enzyme 1 0.0138 0.346 0.3443
Schistosoma mansoni clathrin coat associated protein ap-50 0.0088 0.1758 0.1737
Trichomonas vaginalis ubiquitin-activating enzyme E1 X, putative 0.0053 0.0546 0.0753
Plasmodium falciparum ubiquitin-activating enzyme E1 0.0138 0.346 1
Trypanosoma brucei NEDD8 activating enzyme subunit, putative 0.0107 0.2408 1
Echinococcus granulosus NEDD8 activating enzyme E1 regulatory subunit 0.0051 0.05 0.0476
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.0051 0.05 0.0687
Schistosoma mansoni sumo-1-activating enzyme E1a 0.0042 0.0189 0.0164
Plasmodium vivax ubiquitin activating enzyme, putative 0.006 0.0786 0.3193
Loa Loa (eye worm) ube1-prov protein 0.0138 0.346 0.3443
Leishmania major ubiquitin-activating enzyme e1, putative 0.0057 0.0684 0.2764
Toxoplasma gondii ThiF family protein 0.0051 0.05 0.0476
Schistosoma mansoni sumo-1-activating enzyme E1a 0.006 0.0786 0.0763
Trypanosoma cruzi casein kinase, delta isoform, putative 0.0037 0.0026 0.0106
Trypanosoma brucei ubiquitin-activating enzyme E1, putative 0.0057 0.0684 0.2764
Echinococcus granulosus [G-protein-coupledreceptor] kinase 0.0113 0.2604 0.2585
Brugia malayi ThiF family protein 0.0051 0.05 0.0476
Schistosoma mansoni serine/threonine protein kinase 0.0126 0.303 0.3012
Trichomonas vaginalis molybdopterin biosynthesis moeb protein, putative 0.0107 0.2408 0.3448
Echinococcus granulosus NEDD8 activating enzyme E1 catalytic subunit 0.033 1 1
Onchocerca volvulus 0.0037 0.0026 1
Giardia lamblia Ubiquitin-conjugating enzyme E1 0.0077 0.1377 1
Echinococcus multilocularis G protein coupled receptor kinase 6 0.0113 0.2604 0.2585
Leishmania major ubiquitin-activating enzyme e1, putative 0.0077 0.1377 0.5673
Entamoeba histolytica ubiquitin-activating enzyme E1 1, putative 0.0109 0.2451 0.2432
Echinococcus granulosus ubiquitin modifier activating enzyme 6 0.0138 0.346 0.3443
Echinococcus granulosus SUMO activating enzyme subunit 1 0.006 0.0786 0.0763
Trypanosoma cruzi NEDD8-activating enzyme E1 regulatory subunit, putative 0.0051 0.05 0.2077
Loa Loa (eye worm) hypothetical protein 0.0051 0.05 0.0476
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0113 0.2604 0.2585
Echinococcus granulosus ubiquitin modifier activating enzyme 1 0.0138 0.346 0.3443
Loa Loa (eye worm) ectopic membrane ruffles in embryo protein 1 0.033 1 1
Trypanosoma cruzi ubiquitin-activating enzyme E1, putative 0.0077 0.1377 0.5719
Trichomonas vaginalis ubiquitin-activating enzyme E1c, putative 0.0109 0.2451 0.3511
Trypanosoma brucei ubiquitin-activating enzyme E1, putative 0.0077 0.1377 0.5673
Schistosoma mansoni ubiquitin-activating enzyme E1C 0.033 1 1
Entamoeba histolytica ubiquitin-activating enzyme, putative 0.033 1 1
Brugia malayi ThiF family protein 0.006 0.0786 0.0763
Entamoeba histolytica ubiquitin-activating enzyme, putative 0.0138 0.346 0.3443
Leishmania major ubiquitin activating enzyme, putative 0.0107 0.2408 1
Echinococcus multilocularis ubiquitin modifier activating enzyme 6 0.0138 0.346 0.3443
Schistosoma mansoni app binding protein 0.0051 0.05 0.0476
Schistosoma mansoni ubiquitin-activating enzyme E1 0.0113 0.2589 0.257
Plasmodium falciparum SUMO-activating enzyme subunit 1 0.006 0.0786 0.2215
Toxoplasma gondii hypothetical protein 0.006 0.0786 0.0763
Loa Loa (eye worm) hypothetical protein 0.006 0.0786 0.0763
Entamoeba histolytica ThiF family protein 0.0051 0.05 0.0476
Trypanosoma cruzi casein kinase, putative 0.0037 0.0026 0.0106

Activities

No activities found for this compound.

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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