Detailed information for compound 509313

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 419.428 | Formula: C18H13NO7S2
  • H donors: 2 H acceptors: 5 LogP: 3.38 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1cc(ccc1O)c1ccc(o1)/C=C/1\SC(=S)N(C1=O)CC(=O)O
  • InChi: 1S/C18H13NO7S2/c1-25-17(24)11-6-9(2-4-12(11)20)13-5-3-10(26-13)7-14-16(23)19(8-15(21)22)18(27)28-14/h2-7,20H,8H2,1H3,(H,21,22)/b14-7-
  • InChiKey: CIUYFFUXRYZJBC-AUWJEWJLSA-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
Echinococcus multilocularis tumor protein p63 0.0337 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0067 0.0592 0.0592
Loa Loa (eye worm) blistered cuticle protein 3 0.0082 0.1124 0.5755
Entamoeba histolytica hypothetical protein 0.011 0.2077 0.5
Brugia malayi Animal haem peroxidase family protein 0.0082 0.1124 0.5412
Brugia malayi Common central domain of tyrosinase family protein 0.0106 0.1953 0.9404
Loa Loa (eye worm) hypothetical protein 0.0082 0.1124 0.5755
Brugia malayi ShTK domain containing protein 0.0106 0.1953 0.9404
Loa Loa (eye worm) carboxylesterase 0.0067 0.0592 0.3031
Schistosoma mansoni tyrosinase precursor 0.0106 0.1953 0.471
Loa Loa (eye worm) hypothetical protein 0.0082 0.1124 0.5755
Onchocerca volvulus 0.0106 0.1953 1
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0106 0.1953 0.9404
Loa Loa (eye worm) hypothetical protein 0.0067 0.0592 0.3031
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.011 0.2077 0.2077
Brugia malayi Blistered cuticle protein 3 0.0082 0.1124 0.5412
Echinococcus granulosus peroxidasin 0.0082 0.1124 0.1124
Brugia malayi Animal haem peroxidase family protein 0.0082 0.1124 0.5412
Schistosoma mansoni thyroid hormone receptor 0.0164 0.3983 0.9604
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0106 0.1953 0.9404
Echinococcus multilocularis peroxidasin 0.0082 0.1124 0.1124
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0126 0.2634 0.2634
Schistosoma mansoni hypothetical protein 0.0169 0.4147 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.1124 0.5755
Loa Loa (eye worm) tyrosinase 1 0.0106 0.1953 1
Brugia malayi Carboxylesterase family protein 0.0067 0.0592 0.285
Echinococcus multilocularis acetylcholinesterase 0.0067 0.0592 0.0592
Loa Loa (eye worm) animal heme peroxidase 0.0082 0.1124 0.5755
Loa Loa (eye worm) hypothetical protein 0.0082 0.1124 0.5755
Loa Loa (eye worm) hypothetical protein 0.0082 0.1124 0.5755
Loa Loa (eye worm) hypothetical protein 0.0082 0.1124 0.5755
Onchocerca volvulus 0.0106 0.1953 1
Brugia malayi Animal haem peroxidase family protein 0.0082 0.1124 0.5412
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0106 0.1953 0.9404
Brugia malayi Animal haem peroxidase family protein 0.0082 0.1124 0.5412
Brugia malayi hypothetical protein 0.0082 0.1124 0.5412
Schistosoma mansoni peroxidasin 0.0082 0.1124 0.2711
Loa Loa (eye worm) hypothetical protein 0.0082 0.1124 0.5755
Loa Loa (eye worm) hypothetical protein 0.0082 0.1124 0.5755
Echinococcus granulosus acetylcholinesterase 0.0067 0.0592 0.0592
Echinococcus multilocularis geminin 0.0169 0.4147 0.4147
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0126 0.2634 0.2634
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.011 0.2077 0.2077
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0067 0.0592 0.1428
Schistosoma mansoni lipoxygenase 0.0086 0.1254 0.3025
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0123 0.2544 0.2544
Schistosoma mansoni transcription factor LCR-F1 0.011 0.2077 0.5009
Brugia malayi Animal haem peroxidase family protein 0.0082 0.1124 0.5412
Loa Loa (eye worm) hypothetical protein 0.0082 0.1124 0.5755
Echinococcus granulosus carboxylesterase 5A 0.0067 0.0592 0.0592
Brugia malayi Peroxidasin 0.0082 0.1124 0.5412
Loa Loa (eye worm) hypothetical protein 0.0067 0.0592 0.3031
Loa Loa (eye worm) animal heme peroxidase 0.0082 0.1124 0.5755
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0106 0.1953 0.9404
Schistosoma mansoni tyrosinase precursor 0.0106 0.1953 0.471
Schistosoma mansoni hypothetical protein 0.011 0.2077 0.5009
Echinococcus granulosus geminin 0.0169 0.4147 0.4147
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0123 0.2544 0.2544
Loa Loa (eye worm) ShTK domain-containing protein 0.0106 0.1953 1
Loa Loa (eye worm) animal heme peroxidase 0.0082 0.1124 0.5755
Onchocerca volvulus 0.0106 0.1953 1
Echinococcus granulosus acetylcholinesterase 0.0067 0.0592 0.0592
Onchocerca volvulus 0.0106 0.1953 1
Entamoeba histolytica hypothetical protein 0.011 0.2077 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0067 0.0592 0.3031
Loa Loa (eye worm) hypothetical protein 0.0106 0.1953 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.1124 0.5755
Loa Loa (eye worm) animal heme peroxidase 0.0082 0.1124 0.5755
Entamoeba histolytica hypothetical protein 0.011 0.2077 0.5
Schistosoma mansoni lipoxygenase 0.0123 0.2544 0.6133
Schistosoma mansoni hypothetical protein 0.0169 0.4147 1
Schistosoma mansoni peroxidasin 0.0082 0.1124 0.2711
Brugia malayi Carboxylesterase family protein 0.0067 0.0592 0.285
Loa Loa (eye worm) hypothetical protein 0.0082 0.1124 0.5755
Schistosoma mansoni thyroid hormone receptor 0.0164 0.3983 0.9604
Loa Loa (eye worm) hypothetical protein 0.0082 0.1124 0.5755
Loa Loa (eye worm) hypothetical protein 0.0082 0.1124 0.5755
Brugia malayi hypothetical protein 0.011 0.2077 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.1124 0.5755
Loa Loa (eye worm) hypothetical protein 0.0106 0.1953 1
Entamoeba histolytica hypothetical protein 0.011 0.2077 0.5
Echinococcus multilocularis acetylcholinesterase 0.0067 0.0592 0.0592
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.3983 0.3983
Loa Loa (eye worm) ShTK domain-containing protein 0.0106 0.1953 1
Schistosoma mansoni hypothetical protein 0.0126 0.2634 0.635

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 21 uM Inhibition of lymphoid specific tyrosine phosphatase (unknown origin) ChEMBL. 18434147
IC50 (binding) = 21 uM Inhibition of lymphoid specific tyrosine phosphatase (unknown origin) ChEMBL. 18434147

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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