Detailed information for compound 145262

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 274.338 | Formula: C14H14N2O2S
  • H donors: 1 H acceptors: 2 LogP: 1.86 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/N=C(/C1=C(O)C(Oc2c1cc(C#N)cc2)(C)C)\S
  • InChi: 1S/C14H14N2O2S/c1-14(2)12(17)11(13(19)16-3)9-6-8(7-15)4-5-10(9)18-14/h4-6,17H,1-3H3,(H,16,19)
  • InChiKey: XDVJQPZAQULSNR-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
Echinococcus granulosus Protein patched homolog 1 0.1397 0.4057 0.4004
Brugia malayi TAR-binding protein 0.0064 0.0088 0.0088
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.1397 0.4057 0.4057
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.0256 0.0256
Echinococcus granulosus Niemann Pick C1 protein 0.1397 0.4057 0.4004
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0088 0.0088
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.3393 1 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0047 0.0047
Loa Loa (eye worm) hypothetical protein 0.3393 1 1
Brugia malayi MH2 domain containing protein 0.012 0.0256 0.0256
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0088 0.0088
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0088 0.0088
Brugia malayi RNA binding protein 0.0064 0.0088 0.0088
Echinococcus granulosus sterol regulatory element binding protein 0.1397 0.4057 0.4004
Brugia malayi CHE-14 protein 0.1397 0.4057 0.4057
Schistosoma mansoni patched 1 0.1397 0.4057 0.4057
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0047 0.0047
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.1592 0.4637 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1592 0.4637 1
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.0256 0.0256
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.3393 1 0.5
Echinococcus multilocularis protein dispatched 1 0.1397 0.4057 0.4004
Loa Loa (eye worm) hypothetical protein 0.005 0.0047 0.0047
Echinococcus multilocularis Niemann Pick C1 protein 0.1397 0.4057 0.4004
Echinococcus multilocularis protein patched 0.1397 0.4057 0.4004
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0088 0.0088
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1592 0.4637 1
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0088 0.0088
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0088 0.0088
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1592 0.4637 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0047 0.0047
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0088 0.0088
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.3393 1 0.5
Loa Loa (eye worm) hypothetical protein 0.1397 0.4057 0.4057
Schistosoma mansoni niemann-pick C1 (NPC1) 0.1397 0.4057 0.4057
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.3393 1 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0088 0.0088
Loa Loa (eye worm) RNA binding protein 0.0064 0.0088 0.0088
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.3393 1 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.3393 1 0.5
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.3393 1 1
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.3393 1 1
Echinococcus multilocularis sterol regulatory element binding protein 0.1397 0.4057 0.4004

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 11.8 uM Inhibition of spontaneous tone in guinea pig tracheal spirals ChEMBL. 1875351
Intinsic activity (functional) = 0.69 Evaluated by measuring inhibition of spontaneous tone in guinea pig tracheal spirals ChEMBL. 1875351

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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