Detailed information for compound 321931

Basic information

Technical information
  • TDR Targets ID: 321931
  • Name: 4-[3-[ethyl(3-propylsulfinylpropyl)amino]-2-h ydroxypropoxy]benzonitrile
  • MW: 352.492 | Formula: C18H28N2O3S
  • H donors: 1 H acceptors: 3 LogP: 2.74 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC[S+](CCCN(CC(COc1ccc(cc1)C#N)O)CC)[O-]
  • InChi: 1S/C18H28N2O3S/c1-3-11-24(22)12-5-10-20(4-2)14-17(21)15-23-18-8-6-16(13-19)7-9-18/h6-9,17,21H,3-5,10-12,14-15H2,1-2H3
  • InChiKey: ZMHOBBKJBYLXFR-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[3-[ethyl(3-propylsulfinylpropyl)amino]-2-hydroxy-propoxy]benzonitrile
  • 4-[3-[ethyl(3-propylsulfinylpropyl)amino]-2-hydroxy-propoxy]benzenecarbonitrile
  • almokalant
  • 4-[3-(ethyl-(3-propylsulfinylpropyl)amino)-2-hydroxypropoxy]benzonitrile
  • 4-[3-(ethyl-(3-propylsulfinylpropyl)amino)-2-hydroxy-propoxy]benzonitrile
  • 123955-10-2
  • (+-)-p-(3-(Ethyl(3-(propylsulfinyl)propyl)amino)-2-hydroxypropoxy)benzonitrile
  • 4-(3-(Ethyl(3-(propylsulfinyl)propyl)amino)-2-hydroxypropoxy)benzonitrile
  • Almokalant [INN]
  • Almokalantum
  • Almokalantum [INN-Latin]
  • Benzonitrile, 4-(3-(ethyl(3-(propylsulfinyl)propyl)amino)-2-hydroxypropoxy)-

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

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
Echinococcus granulosus 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
Echinococcus multilocularis potassium voltage gated channel subfamily H 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
Loa Loa (eye worm) voltage and ligand gated potassium channel 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
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
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 conserved hypothetical protein 0.0243 0.4665 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0511 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.0081 0.0081
Loa Loa (eye worm) hypothetical protein 0.0013 0.0081 0.0081
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0792 0.0792
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0711 0.0711
Echinococcus granulosus thymidylate synthase 0.0511 1 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.0081 0.0081
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0081 0.0081
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0511 1 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0653 0.1399
Loa Loa (eye worm) hypothetical protein 0.0039 0.0594 0.0594
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0511 1 0.5
Onchocerca volvulus 0.0511 1 0.5
Mycobacterium ulcerans thymidylate synthase 0.0511 1 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0511 1 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0511 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0511 1 1
Brugia malayi hypothetical protein 0.0243 0.4665 0.4665
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.0711 0.0711
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.0711 0.0711
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0511 1 0.5
Echinococcus multilocularis thymidylate synthase 0.0511 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0511 1 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0081 0.0081
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0653 0.1399
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.0711 0.0711
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0792 0.0792
Loa Loa (eye worm) thymidylate synthase 0.0511 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.0081 0.0081
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0511 1 0.5
Echinococcus granulosus voltage gated potassium channel 0.0013 0.0081 0.0081
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.0081 0.0081

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.005 uM Inhibition of human ERG potassium channel ChEMBL. 18243713
IC50 (binding) = 0.25 uM Inhibitory concentration against IKr potassium channel ChEMBL. 15324906
IC50 (binding) = 0.25 uM Inhibitory concentration against IKr potassium channel ChEMBL. 15324906
Km (binding) = 970 uM Drug glucuronidation reaction catalyzed by human recombinant UGT2B7 ChEMBL. 15781124
Km (binding) = 1060 uM Drug glucuronidation reaction catalyzed by human recombinant UGT1A9 ChEMBL. 15781124
Vmax (binding) = 21 pmol/min/mg protein Drug glucuronidation reaction catalyzed by human recombinant UGT2B7 ChEMBL. 15781124
Vmax (binding) = 92 pmol/min/mg protein Drug glucuronidation reaction catalyzed by human recombinant UGT1A9 ChEMBL. 15781124

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

3 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.