Detailed information for compound 1073096

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 397.512 | Formula: C21H24FN5S
  • H donors: 0 H acceptors: 3 LogP: 4.53 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ncccc1c1cnc2c(c1)sc(n2)N1CCC(CC1)N1CCCCC1
  • InChi: 1S/C21H24FN5S/c22-19-17(5-4-8-23-19)15-13-18-20(24-14-15)25-21(28-18)27-11-6-16(7-12-27)26-9-2-1-3-10-26/h4-5,8,13-14,16H,1-3,6-7,9-12H2
  • InChiKey: ZBVOFUBEUUXETE-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 potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens histamine receptor H3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858

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 Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.8893 1
Echinococcus granulosus laminin 0.0031 0.5124 0.5762
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.0331 0.0372
Brugia malayi Fibulin-1 precursor 0.0031 0.5124 0.5762
Loa Loa (eye worm) hypothetical protein 0.0013 0.0331 0.0372
Loa Loa (eye worm) hypothetical protein 0.0039 0.7301 0.821
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0031 0.5124 0.5762
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.0331 0.0372
Echinococcus multilocularis fibrillin 1 0.0031 0.5124 0.5762
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0031 0.5124 0.5124
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.81 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.5124 0.5762
Echinococcus granulosus Tolloid protein 1 0.0031 0.5124 0.5762
Toxoplasma gondii calcium binding egf domain-containing protein 0.0031 0.5124 1
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0031 0.5124 0.5762
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0031 0.5124 0.5762
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0331 0.0331
Schistosoma mansoni egf-like domain protein 0.0031 0.5124 0.5124
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0331 0.0331
Loa Loa (eye worm) hypothetical protein 0.0031 0.5124 0.5762
Echinococcus granulosus voltage gated potassium channel 0.0013 0.0331 0.0372
Echinococcus multilocularis Tolloid protein 1 0.0031 0.5124 0.5762
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.0331 0.0372
Loa Loa (eye worm) hypothetical protein 0.0031 0.5124 0.5762
Echinococcus multilocularis laminin 0.0031 0.5124 0.5762
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0031 0.5124 0.5762
Loa Loa (eye worm) hypothetical protein 0.0031 0.5124 0.5762
Onchocerca volvulus Arrow homolog 0.0031 0.5124 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.81 0.5
Brugia malayi Calcium binding EGF domain containing protein 0.0031 0.5124 0.5762
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.8893 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.8893 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.5124 0.5762
Toxoplasma gondii calcium binding egf domain-containing protein 0.0031 0.5124 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.8893 1
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.0331 0.0372

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2658.227848 nM Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay ChEMBL. 21802950
Inhibition (binding) = 79 % Inhibition of human ERG at 10 uM ChEMBL. 19773164
Ki (binding) = 42 nM Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells ChEMBL. 19773164
Ki (binding) = 42 nM Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay ChEMBL. 21802950

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

2 literature references were collected for this gene.

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