Detailed information for compound 162405

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 363.43 | Formula: C21H17NO3S
  • H donors: 0 H acceptors: 2 LogP: 4.49 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(o1)/C=C/1\SCCN(C1=O)C(=O)c1ccc2c(c1)cccc2
  • InChi: 1S/C21H17NO3S/c1-14-6-9-18(25-14)13-19-21(24)22(10-11-26-19)20(23)17-8-7-15-4-2-3-5-16(15)12-17/h2-9,12-13H,10-11H2,1H3/b19-13-
  • InChiKey: CJHYTMXHAUMALY-UYRXBGFRSA-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 ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.049 0.049
Loa Loa (eye worm) brix domain-containing protein 0.0133 0.3202 0.7808
Trypanosoma brucei brix domain containing protein, putative 0.0133 0.3202 1
Plasmodium vivax hypothetical protein, conserved 0.0133 0.3202 0.5
Schistosoma mansoni hypothetical protein 0.0153 0.4101 0.3797
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.049 0.049
Giardia lamblia Peter pan protein 0.0133 0.3202 0.5
Trichomonas vaginalis ssf, putative 0.0133 0.3202 0.5
Schistosoma mansoni P2X receptor subunit 0.0288 1 1
Echinococcus granulosus zinc finger protein 598 0.0132 0.3166 0.3166
Entamoeba histolytica brix domain containing protein 0.0133 0.3202 0.5
Schistosoma mansoni peter pan-related 0.0133 0.3202 0.2852
Brugia malayi Brix domain containing protein 0.0133 0.3202 0.7511
Schistosoma mansoni P2X receptor subunit 0.0143 0.3635 0.3306
Schistosoma mansoni hypothetical protein 0.0084 0.1045 0.0583
Loa Loa (eye worm) hypothetical protein 0.0071 0.049 0.1195
Echinococcus granulosus p2X purinoceptor 4 0.0288 1 1
Echinococcus multilocularis p2X purinoceptor 4 0.0288 1 1
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0153 0.4101 1
Echinococcus multilocularis p2X purinoceptor 4 0.0288 1 1
Schistosoma mansoni P2X receptor subunit 0.0143 0.3635 0.3306
Onchocerca volvulus 0.0153 0.4101 1
Echinococcus multilocularis peter pan 0.0133 0.3202 0.3202
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.049 0.049
Schistosoma mansoni peter pan-related 0.0133 0.3202 0.2852
Leishmania major peter pan protein, putative 0.0133 0.3202 0.5
Loa Loa (eye worm) hypothetical protein 0.0071 0.049 0.1195
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.049 0.049
Echinococcus granulosus p2X purinoceptor 4 0.0288 1 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.049 0.1195
Plasmodium falciparum BRIX domain, putative 0.0133 0.3202 0.5
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.049 0.049
Trypanosoma cruzi peter pan protein, putative 0.0133 0.3202 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.049 0.049
Brugia malayi Thrombospondin type 1 domain containing protein 0.0153 0.4101 1
Echinococcus multilocularis zinc finger protein 598 0.0132 0.3166 0.3166
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.049 0.049
Schistosoma mansoni P2X receptor subunit 0.0288 1 1
Toxoplasma gondii brix domain-containing protein 0.0133 0.3202 0.5
Echinococcus granulosus peter pan 0.0133 0.3202 0.3202
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.049 0.049
Onchocerca volvulus Peter pan protein homolog 0.0133 0.3202 0.7511
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.049 0.049
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.049 0.049
Echinococcus multilocularis p2X purinoceptor 4 0.0288 1 1
Trypanosoma cruzi peter pan protein, putative 0.0133 0.3202 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.049 0.049

Activities

Activity type Activity value Assay description Source Reference
Inhibitory activity (binding) = 4536 nM Inhibitory activity against serine protease chymase was determined ChEMBL. 12467610
Inhibitory activity (binding) = 4536 nM Inhibitory activity against serine protease chymase was determined ChEMBL. 12467610

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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