Detailed information for compound 68470

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 368.449 | Formula: C20H20N2O3S
  • H donors: 2 H acceptors: 2 LogP: 2.88 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C1NC(=NC(=C1CC(=O)O)c1ccc(cc1)C)S
  • InChi: 1S/C20H20N2O3S/c1-12-3-5-13(6-4-12)18-16(11-17(23)24)19(22-20(26)21-18)14-7-9-15(25-2)10-8-14/h3-10,19H,11H2,1-2H3,(H,23,24)(H2,21,22,26)
  • InChiKey: VXTRKPQOGHUTOB-UHFFFAOYSA-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
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0053 0.0561 0.5
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0053 0.0561 0.5
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0053 0.0561 0.0561
Loa Loa (eye worm) hypothetical protein 0.0049 0.05 0.05
Brugia malayi bZIP transcription factor family protein 0.0343 0.4892 0.4892
Trichomonas vaginalis guanylate cyclase, putative 0.0053 0.0561 0.5
Echinococcus granulosus aryl hydrocarbon receptor 0.0053 0.0561 0.1147
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0053 0.0561 0.5
Brugia malayi PAS domain containing protein 0.0204 0.2818 0.2818
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0343 0.4892 1
Schistosoma mansoni single-minded 0.0204 0.2818 0.7167
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0053 0.0561 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.0268 0.0268
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0053 0.0561 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.05 0.05
Onchocerca volvulus 0.0269 0.3792 1
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0053 0.0561 0.5
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0053 0.0561 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0343 0.4892 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0561 0.0561
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0053 0.0561 0.5
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0053 0.0561 0.5
Schistosoma mansoni jun-related protein 0.0279 0.3932 1
Echinococcus multilocularis aryl hydrocarbon receptor 0.0053 0.0561 0.1147
Echinococcus granulosus Aryl hydrocarbon receptor nuclear 0.0053 0.0561 0.1147
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0561 0.5
Brugia malayi bHLH-PAS transcription factor 0.0151 0.2026 0.2026
Loa Loa (eye worm) hypothetical protein 0.0685 1 1
Onchocerca volvulus 0.0151 0.2026 0.4533
Echinococcus granulosus jun protein 0.0343 0.4892 1
Leishmania major protein kinase, putative 0.0053 0.0561 0.5
Echinococcus multilocularis transfer RNA-Lys 0.0151 0.2026 0.4141
Loa Loa (eye worm) hypoxia-induced factor 1 0.0632 0.9207 0.9207
Mycobacterium ulcerans putative regulatory protein 0.0151 0.2026 0.5
Trichomonas vaginalis adenylate cyclase, putative 0.0053 0.0561 0.5
Loa Loa (eye worm) hypothetical protein 0.0334 0.4752 0.4752
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0561 0.5
Trichomonas vaginalis adenylate cyclase, type VII, putative 0.0053 0.0561 0.5
Brugia malayi hypoxia-induced factor 1 0.0632 0.9207 0.9207
Schistosoma mansoni aryl hydrocarbon receptor 0.0204 0.2818 0.7167
Echinococcus multilocularis jun protein 0.0343 0.4892 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.05 0.05
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0268 0.0268
Leishmania major protein kinase, putative 0.0053 0.0561 0.5
Schistosoma mansoni hypothetical protein 0.0279 0.3932 1
Trichomonas vaginalis soluble guanylate cyclase gcy, putative 0.0053 0.0561 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.05 0.05
Echinococcus multilocularis Aryl hydrocarbon receptor nuclear 0.0053 0.0561 0.1147
Brugia malayi hypothetical protein 0.0269 0.3792 0.3792
Schistosoma mansoni hypothetical protein 0.0033 0.0268 0.0683
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0053 0.0561 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0561 0.5
Trichomonas vaginalis guanylate cyclase, putative 0.0053 0.0561 0.5
Echinococcus granulosus single minded 2 0.0151 0.2026 0.4141
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0053 0.0561 0.5
Mycobacterium leprae Possible regulatory protein 0.0053 0.0561 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 33 % Anti-inflammatory activity was determined by carangeenan-induced rat paw edema test in albino rats ChEMBL. 15026060

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.

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