Detailed information for compound 430086

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 510.602 | Formula: C27H30N2O6S
  • H donors: 3 H acceptors: 4 LogP: 3.76 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCc1ccc(cc1)S(=O)(=O)N[C@@H]1c2cc(ccc2OC([C@H]1O)(C)C)NC(=O)c1cccc(c1)OC
  • InChi: 1S/C27H30N2O6S/c1-5-17-9-12-21(13-10-17)36(32,33)29-24-22-16-19(11-14-23(22)35-27(2,3)25(24)30)28-26(31)18-7-6-8-20(15-18)34-4/h6-16,24-25,29-30H,5H2,1-4H3,(H,28,31)/t24-,25+/m1/s1
  • InChiKey: KIPGDUQBBQHQDW-RPBOFIJWSA-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
Schistosoma japonicum ko:K04876 potassium voltage-gated channel, Shaker-related subfamily A, member, putative 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 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
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 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
Schistosoma japonicum Potassium voltage-gated channel subfamily A member 5, putative 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
Echinococcus granulosus potassium voltage gated channel subfamily A 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 multilocularis potassium voltage gated channel protein 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
Schistosoma mansoni glutamate receptor NMDA 0.0351 0.8741 0.8429
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0188 0.2826 0.2632
Brugia malayi Glutamate receptor 1 precursor 0.0165 0.1988 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0188 0.2826 0.2632
Loa Loa (eye worm) glutamate receptor 1 0.0165 0.1988 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0273 0.5916 0.5916
Loa Loa (eye worm) glutamate receptor 2 0.0165 0.1988 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0188 0.2826 0.2826
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0188 0.2826 0.2632
Schistosoma mansoni glutamate receptor NMDA 0.0385 1 1
Brugia malayi Glutamate receptor 2 precursor 0.0165 0.1988 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0186 0.2762 0.2567
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0188 0.2826 0.2826
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0188 0.2826 0.2826
Echinococcus multilocularis glutamate receptor 2 0.0165 0.1988 0.1988
Echinococcus multilocularis nmda type glutamate receptor 0.0186 0.2762 0.2762
Echinococcus granulosus glutamate receptor NMDA 0.0163 0.1924 0.1707
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0188 0.2826 0.2632
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0188 0.2826 0.2826
Echinococcus multilocularis glutamate receptor 2 0.0188 0.2826 0.2826
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0385 1 1
Echinococcus granulosus nmda type glutamate receptor 0.0273 0.5916 0.5806
Echinococcus granulosus glutamate receptor 2 0.0188 0.2826 0.2632
Echinococcus multilocularis glutamate receptor NMDA 0.0163 0.1924 0.1924
Echinococcus multilocularis glutamate receptor 2 0.0117 0.0262 0.0262

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.29 uM Inhibition of human Kv1.5 channel expressed in mouse L929 cells ChEMBL. 17462888
IC50 (binding) = 0.29 uM Inhibition of human Kv1.5 channel expressed in mouse L929 cells ChEMBL. 17462888
Inhibition (binding) = 40 % Inhibition of human ERG expressed in human embryonic kidney cells at 10 uM ChEMBL. 17462888
Inhibition (binding) = 40 % Inhibition of human ERG expressed in human embryonic kidney cells at 10 uM ChEMBL. 17462888

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.

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