Detailed information for compound 1073518

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 393.548 | Formula: C22H27N5S
  • H donors: 0 H acceptors: 3 LogP: 4.19 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cn1)c1ncc2c(c1)sc(n2)N1CCC(CC1)N1CCCCC1
  • InChi: 1S/C22H27N5S/c1-16-5-6-17(14-23-16)19-13-21-20(15-24-19)25-22(28-21)27-11-7-18(8-12-27)26-9-3-2-4-10-26/h5-6,13-15,18H,2-4,7-12H2,1H3
  • InChiKey: WTUFOMZOHTZGNS-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
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
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
Loa Loa (eye worm) hypothetical protein 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
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
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) voltage and ligand 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
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, 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
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.4652 1
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0023 0.2134 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.0241 0.0241
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.1531 0.1322
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.5167 0.5167
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.5597 0.5597
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0791 0.0791
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.5167 0.5048
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.1531 0.1322
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.5167 0.5048
Loa Loa (eye worm) hypothetical protein 0.0013 0.0791 0.0564
Schistosoma mansoni ap endonuclease 0.0018 0.1531 0.1531
Entamoeba histolytica hypothetical protein 0.0035 0.3791 1
Brugia malayi hypothetical protein 0.0035 0.3791 0.3638
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.0791 0.0564
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.5047 0.4924
Entamoeba histolytica hypothetical protein 0.0035 0.3791 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.5047 0.4924
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0023 0.2134 1
Echinococcus granulosus voltage gated potassium channel 0.0013 0.0791 0.0564
Entamoeba histolytica hypothetical protein 0.0023 0.2134 0.2666
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0791 0.0791
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.5047 0.4924
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.5167 0.5048
Entamoeba histolytica hypothetical protein 0.0035 0.3791 1
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0023 0.2134 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.5167 0.5048
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.4652 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.1531 0.1322
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.0791 0.0564
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.0241 0.0241
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.1531 0.5
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0023 0.2134 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.1531 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.5167 0.5048
Mycobacterium leprae conserved hypothetical protein 0.0023 0.2134 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.5167 0.5048
Loa Loa (eye worm) hypothetical protein 0.0039 0.4255 0.4114
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0023 0.2134 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.3791 0.3638
Schistosoma mansoni hypothetical protein 0.0035 0.3791 0.3791
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0009 0.0241 0.0241
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0009 0.0241 0.0241
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.5167 0.5167
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0023 0.2134 1
Schistosoma mansoni ap endonuclease 0.0018 0.1531 0.1531
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.5167 0.5167
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.1531 0.2925
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.5047 0.4924
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0023 0.2134 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.1531 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0009 0.0241 0.0241
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.3791 0.3791
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.1531 0.2925
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.5597 0.5597
Entamoeba histolytica hypothetical protein 0.0035 0.3791 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.0791 0.0564
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.0791 0.0564
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0023 0.2134 1
Trypanosoma brucei hypothetical protein, conserved 0.0023 0.2134 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.1531 0.1322
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0023 0.2134 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.0241 0.0241
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0023 0.2134 1
Leishmania major phosphopantetheinyl transferase-like protein 0.0023 0.2134 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.3791 0.3638

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8181.818182 nM Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay ChEMBL. 21802950
Inhibition (binding) = 55 % Inhibition of human ERG at 10 uM ChEMBL. 19773164
Ki (binding) = 104 nM Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells ChEMBL. 19773164
Ki (binding) = 104 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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