Detailed information for compound 1672618

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 497.377 | Formula: C21H12F9NOS
  • H donors: 1 H acceptors: 1 LogP: 7.83 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1sc(c(c1C(=O)c1cccc(c1)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
  • InChi: 1S/C21H12F9NOS/c1-9-15(11-6-13(20(25,26)27)8-14(7-11)21(28,29)30)16(18(31)33-9)17(32)10-3-2-4-12(5-10)19(22,23)24/h2-8H,31H2,1H3
  • InChiKey: TXKZXIPCVRSBSY-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 Inhibitor of Apoptosis domain containing protein 0.0172 1 1
Loa Loa (eye worm) hypothetical protein 0.0091 0.3173 0.3173
Echinococcus multilocularis inhibitor of apoptosis protein 0.0172 1 1
Echinococcus granulosus caspase 2 0.0091 0.3173 0.2244
Echinococcus multilocularis apoptotic protease activating factor 1 0.0091 0.3173 0.2244
Schistosoma mansoni hypothetical protein 0.0172 1 1
Brugia malayi hypothetical protein 0.0091 0.3173 0.3173
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0172 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.1198 0.1198
Loa Loa (eye worm) TAR-binding protein 0.0067 0.1198 0.1198
Onchocerca volvulus Deterin homolog 0.0172 1 1
Brugia malayi RNA binding protein 0.0067 0.1198 0.1198
Brugia malayi Cell death protein 3 precursor 0.0091 0.3173 0.3173
Onchocerca volvulus 0.0172 1 1
Echinococcus granulosus inhibitor of apoptosis protein 0.0172 1 1
Loa Loa (eye worm) hypothetical protein 0.0172 1 1
Loa Loa (eye worm) hypothetical protein 0.0172 1 1
Schistosoma mansoni inhibitor of apoptosis protein 0.0172 1 1
Loa Loa (eye worm) hypothetical protein 0.0091 0.3173 0.3173
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0172 1 1
Loa Loa (eye worm) RNA binding protein 0.0067 0.1198 0.1198
Schistosoma mansoni hypothetical protein 0.0091 0.3173 0.2244
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.1198 0.1198
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0172 1 1
Brugia malayi TAR-binding protein 0.0067 0.1198 0.1198
Schistosoma mansoni caspase-7 (C14 family) 0.0091 0.3173 0.2244
Echinococcus multilocularis caspase 2 0.0091 0.3173 0.2244
Echinococcus granulosus apoptotic protease activating factor 1 0.0091 0.3173 0.2244

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 84 % Agonist activity at human A1 receptor expressed in CHO cells assessed as enhancement of R-PIA mediated ERK1/2 phosphorylation at 3 uM after 5 mins by Alpha-Screen assay ChEMBL. 22315963
Activity (functional) = 84 % Agonist activity at human A1 receptor expressed in CHO cells assessed as enhancement of R-PIA mediated ERK1/2 phosphorylation at 10 uM after 5 mins by Alpha-Screen assay ChEMBL. 22315963

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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