Detailed information for compound 1636582

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 433.569 | Formula: C24H27N5OS
  • H donors: 0 H acceptors: 3 LogP: 4.43 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1c(C)n(c2c1c(ncn2)OC1CCN(CC1)Cc1cscn1)Cc1ccccc1
  • InChi: 1S/C24H27N5OS/c1-17-18(2)29(12-19-6-4-3-5-7-19)23-22(17)24(26-15-25-23)30-21-8-10-28(11-9-21)13-20-14-31-16-27-20/h3-7,14-16,21H,8-13H2,1-2H3
  • InChiKey: AKEOVDDAHTWBGN-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 sodium channel, voltage-gated, type IX, alpha subunit Starlite/ChEMBL References
Homo sapiens sodium channel, voltage-gated, type V, alpha subunit 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
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
Leishmania mexicana calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania braziliensis calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus granulosus sodium channel protein Get druggable targets OG5_126819 All targets in OG5_126819
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
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus multilocularis sodium channel protein Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania major calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania donovani calcium channel protein, putative Get druggable targets OG5_126819 All targets in OG5_126819
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, 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
Loa Loa (eye worm) hypothetical protein 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
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Leishmania infantum calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus granulosus 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

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 granulosus ecdysone induced protein 78C 0.0056 0.4438 0.4438
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0056 0.4438 0.4438
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.005 0.3561 0.8024
Schistosoma mansoni retinoid-x-receptor (RXR) 0.003 0.0475 0.1071
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.003 0.0475 0.1071
Brugia malayi Nuclear hormone receptor-like 1 0.0056 0.4438 1
Schistosoma mansoni RAR-like nuclear receptor 0.0056 0.4438 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0475 0.1071
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0056 0.4438 0.4438
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0056 0.4438 0.4438
Echinococcus multilocularis sodium channel protein 0.0094 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0056 0.4438 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0056 0.4438 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0056 0.4438 1
Loa Loa (eye worm) steroid hormone receptor 0.0056 0.4438 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0056 0.4438 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.003 0.0475 0.0475
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.003 0.0475 0.1071
Brugia malayi steroid hormone receptor 0.0056 0.4438 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0056 0.4438 0.4438
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0056 0.4438 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0056 0.4438 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0056 0.4438 0.4438
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0056 0.4438 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0056 0.4438 0.4438
Loa Loa (eye worm) hypothetical protein 0.0056 0.4438 1
Schistosoma mansoni voltage-gated potassium channel 0.0054 0.4172 0.94
Schistosoma mansoni thyroid hormone receptor 0.0056 0.4438 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0475 0.1071
Brugia malayi nuclear receptor NHR-88 0.0056 0.4438 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.4438 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0056 0.4438 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0056 0.4438 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0056 0.4438 1
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0094 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0056 0.4438 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0056 0.4438 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0056 0.4438 0.4438
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0056 0.4438 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.2249 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0056 0.4438 0.4438
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0056 0.4438 0.4438
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0056 0.4438 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.2683 0.6046
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.2249 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0056 0.4438 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0056 0.4438 1
Onchocerca volvulus 0.0056 0.4438 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0056 0.4438 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0056 0.4438 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.4438 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.4438 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0056 0.4438 0.4438
Schistosoma mansoni coup transcription factor 0.0056 0.4438 1
Onchocerca volvulus Bile acid receptor homolog 0.0056 0.4438 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0056 0.4438 0.4438
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0056 0.4438 0.4438
Echinococcus granulosus potassium voltage gated channel subfamily H 0.005 0.3561 0.3561
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0056 0.4438 1
Schistosoma mansoni nuclear hormone receptor 0.0056 0.4438 1
Schistosoma mansoni thyroid hormone receptor 0.0056 0.4438 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0056 0.4438 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0475 0.1071
Loa Loa (eye worm) hypothetical protein 0.0056 0.4438 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0056 0.4438 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0056 0.4438 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0475 0.1071
Loa Loa (eye worm) hypothetical protein 0.0056 0.4438 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0056 0.4438 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0056 0.4438 0.4438
Schistosoma mansoni retinoic acid receptor RXR 0.0056 0.4438 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0056 0.4438 1
Brugia malayi ecdysteroid receptor 0.0056 0.4438 1
Brugia malayi hypothetical protein 0.003 0.0475 0.1071
Brugia malayi Nuclear hormone receptor-like 1 0.003 0.0475 0.1071
Schistosoma mansoni voltage-gated potassium channel 0.0054 0.4172 0.94
Brugia malayi hypothetical protein 0.003 0.0475 0.1071
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0056 0.4438 1
Echinococcus multilocularis FTZ F1 alpha 0.0056 0.4438 0.4438
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0056 0.4438 1
Brugia malayi nuclear receptor RXR 0.003 0.0475 0.1071
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.003 0.0475 0.0475
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0094 1 0.5
Brugia malayi nuclear hormone receptor 0.0056 0.4438 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0056 0.4438 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0056 0.4438 0.4438
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0056 0.4438 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.005 0.3561 0.3561
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0056 0.4438 0.4438
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0056 0.4438 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.4438 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0475 0.1071
Brugia malayi Nuclear hormone receptor-like 1 0.003 0.0475 0.1071
Brugia malayi Steroid receptor seven-up type 2 0.0056 0.4438 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0056 0.4438 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.4438 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.005 0.3561 0.8024
Echinococcus granulosus FTZ F1 alpha 0.0056 0.4438 0.4438

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.06 uM Antagonist activity at 20% inactivated human NaV1.7 channel by electrophysiology-based screening assay ChEMBL. 22318156
IC50 (functional) = 0.12 uM Antagonist activity at human NaV1.5 channel by patchXpress assay ChEMBL. 22318156
IC50 (functional) = 0.15 uM Antagonist activity at human NaV1.7 channel by patchXpress assay ChEMBL. 22318156
IC50 (binding) = 0.51 uM Inhibition of human ERG by patchXpress assay ChEMBL. 22318156
IC50 (functional) = 6.4 uM Antagonist activity at human NaV1.7 channel by electrophysiology-based screening assay ChEMBL. 22318156
Ki (binding) = 2.5 uM Displacement of dofetilide from human ERG ChEMBL. 22318156

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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