Detailed information for compound 180860

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 400.491 | Formula: C21H24N2O4S
  • H donors: 1 H acceptors: 3 LogP: 2.73 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCN1c2ccccc2SC(C(C1=O)OC(=O)C)c1ccc(cc1)O)C
  • InChi: 1S/C21H24N2O4S/c1-14(24)27-19-20(15-8-10-16(25)11-9-15)28-18-7-5-4-6-17(18)23(21(19)26)13-12-22(2)3/h4-11,19-20,25H,12-13H2,1-3H3
  • InChiKey: ALISTFINEQANJP-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
Brugia malayi MH1 domain containing protein 0.0016 0.0111 0.0111
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0521 0.1944
Echinococcus multilocularis Smad4 0.0016 0.0111 0.0416
Echinococcus multilocularis smad 0.0016 0.0111 0.0416
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0521 0.2114
Schistosoma mansoni smad 0.0016 0.0111 0.0416
Schistosoma mansoni smad1 5 8 and 0.0016 0.0111 0.0416
Schistosoma mansoni hypothetical protein 0.0037 0.0521 0.1944
Loa Loa (eye worm) MH2 domain-containing protein 0.0242 0.4574 0.4574
Echinococcus granulosus mothers against decapentaplegic 5 0.0016 0.0111 0.0452
Loa Loa (eye worm) MH2 domain-containing protein 0.0016 0.0111 0.0111
Brugia malayi Smad1 0.0016 0.0111 0.0111
Entamoeba histolytica hypothetical protein 0.0037 0.0521 0.5
Echinococcus granulosus Smad4 0.0016 0.0111 0.0452
Entamoeba histolytica hypothetical protein 0.0037 0.0521 0.5
Brugia malayi MH2 domain containing protein 0.0016 0.0111 0.0111
Schistosoma mansoni smad1 5 8 and 0.0016 0.0111 0.0416
Loa Loa (eye worm) MH1 domain-containing protein 0.0016 0.0111 0.0111
Brugia malayi hypothetical protein 0.0037 0.0521 0.0521
Brugia malayi MH2 domain containing protein 0.0242 0.4574 0.4574
Schistosoma mansoni hypothetical protein 0.0135 0.2463 0.9197
Echinococcus granulosus smad 0.0016 0.0111 0.0452
Onchocerca volvulus 0.0516 1 1
Schistosoma mansoni smad1 5 8 and 0.0016 0.0111 0.0416
Schistosoma mansoni thyroid hormone receptor 0.0146 0.2678 1
Brugia malayi MH2 domain containing protein 0.0016 0.0111 0.0111
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0135 0.2463 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.0016 0.0111 0.0416
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0016 0.0111 0.0416
Brugia malayi MH1 domain containing protein 0.0016 0.0111 0.0111
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0016 0.0111 0.0416
Loa Loa (eye worm) transcription factor SMAD2 0.0242 0.4574 0.4574
Schistosoma mansoni thyroid hormone receptor 0.0146 0.2678 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0135 0.2463 0.9197
Echinococcus granulosus TGF beta signal transducer SmadC 0.0016 0.0111 0.0452
Loa Loa (eye worm) pax transcription factor protein 2 0.0516 1 1
Entamoeba histolytica hypothetical protein 0.0037 0.0521 0.5
Entamoeba histolytica hypothetical protein 0.0037 0.0521 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0146 0.2678 1
Schistosoma mansoni Smad4 0.0016 0.0111 0.0416
Loa Loa (eye worm) Smad1 0.0016 0.0111 0.0111
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0521 0.1944

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 40.4 uM Concentration (10 e-6 M) of the compound required to block [Ca2+]-induced contraction of K+-depolarized hamster aorta ChEMBL. 1507210

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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