Detailed information for compound 2137856

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 336.113 | Formula: C17H13FN6O
  • H donors: 1 H acceptors: 4 LogP: 1.7 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 0
  • SMILES: Nc1ccnc(n1)c1nn(c(c1)c1nocc1)Cc1ccccc1F
  • InChi: InChI=1S/C17H13FN6O/c18-12-4-2-1-3-11(12)10-24-15(13-6-8-25-23-13)9-14(22-24)17-20-7-5-16(19)21-17/h1-9H,10H2,(H2,19,20,21)
  • InChiKey: NSGAFVFYXLWWOI-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens opioid receptor, kappa 1 References
Homo sapiens guanylate cyclase 1, soluble, alpha 2 References
Homo sapiens guanylate cyclase 1, soluble, alpha 3 References
Homo sapiens guanylate cyclase 1, soluble, beta 3 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Soluble guanylate cyclase 88E, putative Get druggable targets OG5_128451 All targets in OG5_128451
Onchocerca volvulus Get druggable targets OG5_128451 All targets in OG5_128451
Schistosoma mansoni soluble guanylate cyclase gcy Get druggable targets OG5_128451 All targets in OG5_128451
Loa Loa (eye worm) guanylyl cyclase/natriuretic peptide receptor Get druggable targets OG5_128451 All targets in OG5_128451
Brugia malayi Adenylate and Guanylate cyclase catalytic domain containing protein Get druggable targets OG5_128451 All targets in OG5_128451
Schistosoma japonicum Soluble guanylate cyclase gcy-33, putative Get druggable targets OG5_128451 All targets in OG5_128451
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128451 All targets in OG5_128451

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni soluble guanylate cyclase gcy guanylate cyclase 1, soluble, beta 3 619 aa 633 aa 29.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis atrial natriuretic peptide receptor 1 0.0058 0 0.5
Schistosoma mansoni soluble guanylate cyclase gcy 0.017 0.8293 0.8293
Loa Loa (eye worm) guanylyl cyclase/natriuretic peptide receptor 0.0193 1 1
Schistosoma mansoni soluble guanylate cyclase gcy 0.0193 1 1
Schistosoma mansoni soluble guanylate cyclase gcy 0.017 0.8293 0.8293
Loa Loa (eye worm) hypothetical protein 0.0193 1 1
Schistosoma mansoni soluble guanylyl cyclase beta-3 0.0161 0.7627 0.7627
Onchocerca volvulus 0.0193 1 0.5
Schistosoma mansoni soluble guanylate cyclase gcy 0.017 0.8293 0.8293
Schistosoma mansoni hypothetical protein 0.0161 0.7627 0.7627
Echinococcus granulosus atrial natriuretic peptide receptor 1 0.0058 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 240 nM Activation of SGC in HEK293 cells assessed as cGMP production after 20 mins by LC-MS/MS analysis in presence of NO-donor DETA-NONOate ChEMBL. 27190594
EC50 (binding) = 1.5 uM Agonist activity at KOP receptor (unknown origin) ChEMBL. 27190594
IC50 (binding) = 1.2 uM Binding affinity to KOP receptor (unknown origin) at 10 uM ChEMBL. 27190594

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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