Detailed information for compound 410968

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 609.733 | Formula: C36H40FN5O3
  • H donors: 1 H acceptors: 3 LogP: 6.52 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)N(c1ccccc1)NC(=O)c1c(CN2CCN(CC2)C2(C)CCCCC2)c(nc2c1cccc2F)c1ccccc1
  • InChi: 1S/C36H40FN5O3/c1-36(19-10-5-11-20-36)41-23-21-40(22-24-41)25-29-31(34(43)39-42(35(44)45-2)27-15-8-4-9-16-27)28-17-12-18-30(37)33(28)38-32(29)26-13-6-3-7-14-26/h3-4,6-9,12-18H,5,10-11,19-25H2,1-2H3,(H,39,43)
  • InChiKey: HGPRBKFRPZDYRT-UHFFFAOYSA-N  


Substructure search Similarity search

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 tachykinin receptor 3 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni voltage-gated potassium channel 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
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
Echinococcus multilocularis tachykinin peptides receptor 99D Get druggable targets OG5_131969 All targets in OG5_131969
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus tachykinin peptides receptor 99D Get druggable targets OG5_131969 All targets in OG5_131969
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 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 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 mansoni voltage-gated potassium channel 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
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
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.0452 0.0452
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0712 1 0.5
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0712 1 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0712 1 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0712 1 0.5
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0712 1 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0368 0.0368
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0712 1 1
Leishmania major eukaryotic initiation factor 4a, putative 0.0712 1 0.5
Echinococcus granulosus tachykinin peptides receptor 99D 0.036 0.4964 0.4964
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0712 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0452 0.0452
Plasmodium vivax RNA helicase-1, putative 0.0712 1 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.0452 0.0452
Plasmodium falciparum eukaryotic initiation factor 4A 0.0712 1 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.0452 0.0452
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0712 1 1
Loa Loa (eye worm) hypothetical protein 0.0712 1 1
Leishmania major eukaryotic initiation factor 4a, putative 0.0712 1 0.5
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0712 1 0.5
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0712 1 0.5
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0712 1 0.5
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0712 1 0.5
Treponema pallidum ATP-dependent RNA helicase 0.0712 1 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0511 0.0511
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0511 0.0511
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0712 1 1
Echinococcus multilocularis tachykinin peptides receptor 99D 0.036 0.4964 0.4964
Echinococcus granulosus eukaryotic initiation factor 4A 0.0712 1 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0712 1 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0712 1 1
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0712 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.5 nM Displacement of [125I]neurokinin B from human cloned NK3 receptor expressed in CHO cells ChEMBL. 16950617
Ki (binding) = 2 uM Displacement of labeled MK499 from cloned hERG potassium channel expressed in HEK cells ChEMBL. 16950617
Ki (binding) = 2 uM Displacement of labeled MK499 from cloned hERG potassium channel expressed in HEK cells ChEMBL. 16950617

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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