Detailed information for compound 17547

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 396.479 | Formula: C23H28N2O4
  • H donors: 2 H acceptors: 2 LogP: 3.91 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(=O)O[C@@H]1CC[C@](CC1)(CNC(=O)c1ccccc1OC)c1ccccc1
  • InChi: 1S/C23H28N2O4/c1-24-22(27)29-18-12-14-23(15-13-18,17-8-4-3-5-9-17)16-25-21(26)19-10-6-7-11-20(19)28-2/h3-11,18H,12-16H2,1-2H3,(H,24,27)(H,25,26)/t18-,23+
  • InChiKey: AREGPDFKGNNJAE-QRTMHTFLSA-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 3 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_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
Echinococcus multilocularis potassium voltage gated channel subfamily A 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
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
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 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
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
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 granulosus shaker cognate potassium voltage-gated channel, shaker-related subfamily, member 3 575 aa 465 aa 34.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans putative regulatory protein 0.0081 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0549 1 1
Loa Loa (eye worm) hypothetical protein 0.0534 0.9678 1
Schistosoma mansoni single-minded 0.011 0.0611 0.041
Brugia malayi hypoxia-induced factor 1 0.034 0.5536 0.5536
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0096 0.0304 0.0304
Loa Loa (eye worm) hypothetical protein 0.0369 0.6147 0.6233
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0099 0.0381 0.0381
Schistosoma mansoni hypothetical protein 0.0446 0.7801 1
Loa Loa (eye worm) hypoxia-induced factor 1 0.034 0.5536 0.5581
Echinococcus granulosus sodium and chloride dependent glycine 0.0096 0.0304 0.0304
Echinococcus granulosus sodium and chloride dependent glycine 0.0096 0.0304 0.0304
Echinococcus granulosus potassium voltage gated channel protein 0.0104 0.0478 0.0478
Loa Loa (eye worm) hypothetical protein 0.0104 0.0478 0.0186
Echinococcus multilocularis sodium and chloride dependent glycine 0.0096 0.0304 0.0304
Brugia malayi hypothetical protein 0.0369 0.6147 0.6147
Onchocerca volvulus 0.0431 0.7479 1
Echinococcus granulosus jun protein 0.0549 1 1
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0104 0.0478 0.0478
Schistosoma mansoni jun-related protein 0.0446 0.7801 1
Schistosoma mansoni voltage-gated potassium channel 0.0104 0.0478 0.0233
Echinococcus multilocularis potassium voltage gated channel protein 0.0104 0.0478 0.0478
Echinococcus multilocularis sodium and chloride dependent glycine 0.0096 0.0304 0.0304
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0549 1 1
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0104 0.0478 0.0478
Brugia malayi PAS domain containing protein 0.011 0.0611 0.0611
Schistosoma mansoni aryl hydrocarbon receptor 0.011 0.0611 0.041
Echinococcus multilocularis jun protein 0.0549 1 1
Brugia malayi hypothetical protein 0.0431 0.7479 0.7479
Schistosoma mansoni voltage-gated potassium channel 0.0104 0.0478 0.0233

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5 nM Inhibition of DiTc binding to Kv1.3 channel in human brain membranes ChEMBL. 12643934
IC50 (binding) = 5 nM Inhibition of DiTc binding to Kv1.3 channel in human brain membranes ChEMBL. 12643934
IC50 (binding) = 33 nM Inhibition of DiTc binding to Kv1.x channel in human brain membranes ChEMBL. 12643934
IC50 (functional) = 58 nM Inhibition of [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel ChEMBL. 12643934
IC50 (functional) = 58 nM Inhibition of [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel ChEMBL. 12643934
IC50 (functional) = 195 nM Inhibition of T-cell proliferation was determined by a human T-cell assay ChEMBL. 12643934
IC50 (functional) = 195 nM Inhibition of T-cell proliferation was determined by a human T-cell assay ChEMBL. 12643934

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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