Detailed information for compound 1182620

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 452.523 | Formula: C15H20N2O8S3
  • H donors: 3 H acceptors: 7 LogP: 0.93 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(S(=O)(=O)c1cc(NCc2ccco2)c(cc1S(=O)(=O)N)S(=O)(=O)O)C
  • InChi: 1S/C15H20N2O8S3/c1-3-10(2)26(18,19)14-7-12(17-9-11-5-4-6-25-11)13(28(22,23)24)8-15(14)27(16,20)21/h4-8,10,17H,3,9H2,1-2H3,(H2,16,20,21)(H,22,23,24)
  • InChiKey: XISSWVIQBURLPU-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
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.0251 0.0251
Loa Loa (eye worm) acetyltransferase 0.0157 0.4741 0.4741
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.2674 0.2526
Echinococcus multilocularis jumonji domain containing protein 0.0044 0.0468 0.0986
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0104 0.2716 0.5729
Loa Loa (eye worm) jmjC domain-containing protein 0.0038 0.0251 0.0251
Entamoeba histolytica acetyltransferase, GNAT family 0.0042 0.0406 0.084
Brugia malayi serine/threonine-protein kinase plk-2 0.0103 0.2674 0.2674
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0103 0.2674 0.564
Echinococcus granulosus lysine specific demethylase 5A 0.0038 0.0251 0.0549
Brugia malayi jmjC domain containing protein 0.0104 0.2716 0.2716
Trypanosoma cruzi polo-like protein kinase, putative 0.0103 0.2674 1
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.2674 0.2526
Schistosoma mansoni jumonji domain containing protein 0.0082 0.1913 0.1913
Schistosoma mansoni serine/threonine protein kinase 0.0103 0.2674 0.2674
Trichomonas vaginalis CAMK family protein kinase 0.0051 0.0721 0.0533
Loa Loa (eye worm) inositol-1 0.0037 0.0198 0.0198
Echinococcus granulosus histone acetyltransferase KAT2B 0.0046 0.0552 0.1206
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.2674 0.2526
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.0251 0.0251
Giardia lamblia Histone acetyltransferase GCN5 0.0042 0.0406 0.1519
Schistosoma mansoni inositol monophosphatase 0.0037 0.0198 0.0198
Loa Loa (eye worm) jmjC domain-containing protein 0.0065 0.1271 0.1271
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0046 0.0552 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0679 0.1433
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.2674 0.2526
Trichomonas vaginalis CAMK family protein kinase 0.0051 0.0721 0.0533
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.2674 0.2526
Echinococcus granulosus histone acetyltransferase KAT2B 0.0153 0.4575 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0679 0.0679
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0103 0.2674 0.2674
Onchocerca volvulus Serine\/threonine kinase homolog 0.0103 0.2674 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0037 0.0198 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.0679 0.0679
Echinococcus multilocularis lysine specific demethylase 5A 0.0038 0.0251 0.053
Echinococcus granulosus peregrin 0.0035 0.0145 0.0318
Echinococcus multilocularis peregrin 0.0035 0.0145 0.0307
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0157 0.4741 1
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.2674 0.2526
Brugia malayi Bromodomain containing protein 0.0035 0.0145 0.0145
Trypanosoma cruzi polo-like protein kinase, putative 0.0103 0.2674 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0679 0.1433
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.2674 0.2526
Giardia lamblia Kinase, PLK 0.0103 0.2674 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0046 0.0552 0.036
Brugia malayi acetyltransferase, GNAT family protein 0.0157 0.4741 0.4741
Entamoeba histolytica serine/threonine protein kinase, putative 0.0103 0.2674 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0679 0.1485
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0033 0.0052 0.5
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0046 0.0552 1
Schistosoma mansoni inositol monophosphatase 0.0037 0.0198 0.0198
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0103 0.2674 0.5845
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0037 0.0198 0.3593
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0046 0.0552 1
Echinococcus multilocularis inositol monophosphatase 1 0.0037 0.0198 0.0418
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0033 0.0052 0.5
Echinococcus granulosus inositol monophosphatase 1 0.0037 0.0198 0.0433
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0104 0.2716 0.5937
Loa Loa (eye worm) hypothetical protein 0.0054 0.0853 0.0853
Echinococcus granulosus jumonji domain containing protein 0.0044 0.0468 0.1022
Brugia malayi Inositol-1 0.0037 0.0198 0.0198
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.0679 0.0679
Schistosoma mansoni kinase 0.0052 0.0772 0.0772
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0103 0.2674 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0157 0.4741 0.4741
Plasmodium falciparum histone acetyltransferase GCN5 0.0042 0.0406 1
Trypanosoma brucei polo-like protein kinase 0.0103 0.2674 1
Brugia malayi jmjC domain containing protein 0.0038 0.0251 0.0251
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0679 0.0679
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0679 0.1485
Trichomonas vaginalis bromodomain-containing protein, putative 0.0046 0.0552 0.036
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0679 0.0679

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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