Detailed information for compound 1790149

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 535.654 | Formula: C29H33N3O5S
  • H donors: 2 H acceptors: 3 LogP: 5.12 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCOc1ccc(cc1)S(=O)(=O)NCCc1cn(c2c1cccc2)CC(=O)Nc1ccc(cc1)OC
  • InChi: 1S/C29H33N3O5S/c1-3-4-19-37-25-13-15-26(16-14-25)38(34,35)30-18-17-22-20-32(28-8-6-5-7-27(22)28)21-29(33)31-23-9-11-24(36-2)12-10-23/h5-16,20,30H,3-4,17-19,21H2,1-2H3,(H,31,33)
  • InChiKey: KKOVFLLJOGLPHQ-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, shaker-related subfamily, member 5 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, Shaker-family (KCNA, Kv1-like) alpha-subunit Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma japonicum Potassium voltage-gated channel protein Shaker, putative Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_127659 All targets in OG5_127659
Echinococcus granulosus potassium voltage gated channel protein Get druggable targets OG5_127659 All targets in OG5_127659
Echinococcus multilocularis potassium voltage gated channel protein Get druggable targets OG5_127659 All targets in OG5_127659
Echinococcus granulosus potassium voltage gated channel subfamily A Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma japonicum Potassium voltage-gated channel subfamily A member 5, putative Get druggable targets OG5_127659 All targets in OG5_127659
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127659 All targets in OG5_127659
Echinococcus multilocularis potassium voltage gated channel subfamily A Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma japonicum ko:K04876 potassium voltage-gated channel, Shaker-related subfamily A, member, putative Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_127659 All targets in OG5_127659

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis voltage gated potassium channel potassium voltage-gated channel, shaker-related subfamily, member 5 613 aa 521 aa 34.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0104 0.1662 0.1662
Schistosoma mansoni voltage-gated potassium channel 0.0104 0.1662 0.1662
Schistosoma mansoni pyruvate dehydrogenase 0.0361 0.9363 0.9363
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0155 0.3194 1
Schistosoma mansoni pyruvate dehydrogenase 0.0361 0.9363 0.9363
Schistosoma mansoni hypothetical protein 0.0179 0.3903 0.3903
Loa Loa (eye worm) hypothetical protein 0.0382 1 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0382 1 1
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0104 0.1662 0.1662
Leishmania major developmentally regulated phosphoprotein-like protein 0.0382 1 1
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0382 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0104 0.1662 0.1662
Echinococcus multilocularis potassium voltage gated channel protein 0.0104 0.1662 0.1662
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0382 1 1
Schistosoma mansoni hypothetical protein 0.0179 0.3903 0.3903
Trypanosoma brucei developmentally regulated phosphoprotein 0.0382 1 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.1662 0.1662
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0099 0.1526 0.1526
Echinococcus granulosus geminin 0.0179 0.3903 0.3903
Echinococcus multilocularis geminin 0.0179 0.3903 0.3903
Schistosoma mansoni pyruvate dehydrogenase 0.0382 1 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0382 1 1
Echinococcus granulosus potassium voltage gated channel protein 0.0104 0.1662 0.1662

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.21 uM Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp technique ChEMBL. 24071446
Inhibition (binding) Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp technique ChEMBL. 24071446

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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