Detailed information for compound 431609

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 309.381 | Formula: C19H20FN3
  • H donors: 0 H acceptors: 2 LogP: 4.07 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccccc1c1nc2c(n1)cn(cc2)CC1CCCCC1
  • InChi: 1S/C19H20FN3/c20-16-9-5-4-8-15(16)19-21-17-10-11-23(13-18(17)22-19)12-14-6-2-1-3-7-14/h4-5,8-11,13-14H,1-3,6-7,12H2
  • InChiKey: DFCZIEUDDQDSCX-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
Loa Loa (eye worm) hypothetical protein 0.0281 0.6404 1
Schistosoma mansoni hypothetical protein 0.0281 0.6404 0.6404
Brugia malayi Uncoordinated protein 44 0.0281 0.6404 1
Schistosoma mansoni netrin receptor unc5 0.0281 0.6404 0.6404
Onchocerca volvulus Netrin receptor homolog 0.0281 0.6404 1
Brugia malayi Death domain containing protein 0.0281 0.6404 1
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0281 0.6404 0.6404
Echinococcus granulosus tumor necrosis factor receptor superfamily 0.043 1 1
Echinococcus granulosus Ankyrin 0.0281 0.6404 0.6404
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0281 0.6404 0.6404
Echinococcus granulosus netrin receptor unc 5 0.0281 0.6404 0.6404
Schistosoma mansoni tumor necrosis factor receptor related 0.043 1 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0281 0.6404 1
Echinococcus multilocularis tumor necrosis factor receptor superfamily 0.043 1 1
Loa Loa (eye worm) hypothetical protein 0.0281 0.6404 1
Schistosoma mansoni ankyrin 23/unc44 0.0281 0.6404 0.6404
Echinococcus multilocularis TNFR CD27 30 40 95 cysteine rich region 0.043 1 1
Echinococcus multilocularis Ankyrin 0.0281 0.6404 0.6404
Echinococcus granulosus death domain containing protein 0.0281 0.6404 0.6404
Brugia malayi Protein kinase domain containing protein 0.0281 0.6404 1
Echinococcus multilocularis netrin receptor unc 5 0.0281 0.6404 0.6404
Brugia malayi Immunoglobulin I-set domain containing protein 0.0281 0.6404 1
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0281 0.6404 0.6404

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 97 uM Cytotoxicity against Huh 5-2 cells ChEMBL. 17656093
CC50 (ADMET) > 104 uM Cytotoxicity against MDBK cells ChEMBL. 17656093
EC50 (functional) = 0.61 uM Antiviral activity against BVDV in MDBK cells ChEMBL. 17656093
EC50 (functional) = 84 uM Antiviral activity against HCV in Huh 5-2 cells ChEMBL. 17656093
Ratio CC50/EC50 (functional) = 1.15 Selectivity index, ratio of CC50 for Huh 5-2 cells to EC50 for HCV ChEMBL. 17656093
Ratio CC50/EC50 (functional) > 170 Selectivity index, ratio of CC50 for MDBK cells to EC50 for BVDV ChEMBL. 17656093

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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