Detailed information for compound 1735433

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 429.346 | Formula: C21H22Cl2N6
  • H donors: 1 H acceptors: 3 LogP: 4.99 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1=C(c2ncnn2C2CCCCC2)[C@H](n2c(N1)ccn2)c1ccc(c(c1)Cl)Cl
  • InChi: 1S/C21H22Cl2N6/c1-13-19(21-24-12-26-28(21)15-5-3-2-4-6-15)20(29-18(27-13)9-10-25-29)14-7-8-16(22)17(23)11-14/h7-12,15,20,27H,2-6H2,1H3/t20-/m1/s1
  • InChiKey: SNNKWSDEBYOJOE-HXUWFJFHSA-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
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
Schistosoma japonicum Potassium voltage-gated channel subfamily A member 5, putative 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
Echinococcus multilocularis 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
Echinococcus granulosus potassium voltage gated channel protein 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 subfamily A 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

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
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, putative 0.0052 0.1353 1
Echinococcus multilocularis GTP binding protein Parf 0.0015 0.0268 0.027
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0104 0.2846 0.2846
Trichomonas vaginalis STE family protein kinase 0.0101 0.278 1
Echinococcus granulosus potassium voltage gated channel protein 0.0008 0.0083 0.0083
Echinococcus multilocularis transfer RNA-Gly 0.0008 0.0083 0.0083
Echinococcus granulosus potassium voltage gated channel subfamily D 0.0008 0.0083 0.0083
Brugia malayi hypothetical protein 0.0015 0.0268 0.0188
Trypanosoma brucei STE20-like serine/threonine-protein kinase 1, putative 0.0052 0.1353 1
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0104 0.2846 0.2805
Echinococcus multilocularis voltage gated potassium channel 0.0008 0.0083 0.0083
Brugia malayi Ras-related protein ypt4 0.0015 0.0268 0.0188
Echinococcus multilocularis serine threonine protein kinase 0.0101 0.278 0.2799
Echinococcus granulosus shaker cognate 0.0008 0.0083 0.0083
Onchocerca volvulus 0.0015 0.0268 0.5
Entamoeba histolytica serine/threonine-protein kinase 3, putative 0.0052 0.1353 0.432
Trichomonas vaginalis STE family protein kinase 0.0052 0.1353 0.432
Trichomonas vaginalis STE family protein kinase 0.0101 0.278 1
Echinococcus multilocularis serine:threonine protein kinase 3 0.0221 0.6237 0.628
Onchocerca volvulus Mitochondrial Rho GTPase homolog 0.0015 0.0268 0.5
Giardia lamblia Kinase, STE STE20 0.0052 0.1353 0.5
Echinococcus multilocularis potassium voltage gated channel protein 0.0008 0.0083 0.0083
Brugia malayi RAB, member of RAS oncogene family-like 5 0.0015 0.0268 0.0188
Leishmania major protein kinase, putative 0.0052 0.1353 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.2846 0.2805
Echinococcus granulosus potassium voltage gated channel protein 0.0008 0.0083 0.0083
Echinococcus multilocularis myosin iiia 0.0052 0.1353 0.1362
Echinococcus multilocularis leucine rich repeat serine:threonine protein 0.0348 0.9932 1
Echinococcus multilocularis shaker cognate 0.0008 0.0083 0.0083
Plasmodium falciparum protein kinase, putative 0.0101 0.278 1
Echinococcus granulosus potassium voltage gated channel subfamily D 0.0008 0.0083 0.0083
Echinococcus granulosus potassium voltage gated channel subfamily C 0.0008 0.0083 0.0083
Echinococcus granulosus Potassium voltage gated channel protein Shaw 0.0008 0.0083 0.0083
Entamoeba histolytica protein kinase, putative 0.0101 0.278 1
Loa Loa (eye worm) STE/STE20/YSK protein kinase 0.0101 0.278 0.2738
Plasmodium vivax serine/threonine-specific protein kinase, putative 0.0101 0.278 1
Echinococcus granulosus rab protein 3 0.0015 0.0268 0.0268
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0099 0.2714 0.2733
Echinococcus granulosus potassium voltage gated channel protein 0.0104 0.2846 0.2846
Schistosoma mansoni ste20-related kinase 0.017 0.4771 1
Echinococcus granulosus GTP binding protein Parf 0.0015 0.0268 0.0268
Entamoeba histolytica serine/threonine protein kinase STE20, putative 0.0052 0.1353 0.432
Loa Loa (eye worm) hypothetical protein 0.0015 0.0268 0.0188
Echinococcus multilocularis potassium voltage gated channel protein 0.0008 0.0083 0.0083
Brugia malayi Protein kinase domain containing protein 0.0348 0.9932 1
Echinococcus multilocularis rab protein 3 0.0015 0.0268 0.027
Schistosoma mansoni voltage-gated potassium channel 0.0104 0.2846 0.5893
Echinococcus multilocularis potassium voltage gated channel subfamily C 0.0008 0.0083 0.0083
Schistosoma mansoni voltage-gated potassium channel 0.0104 0.2846 0.5893
Loa Loa (eye worm) hypothetical protein 0.0015 0.0268 0.0188
Loa Loa (eye worm) TKL/LRRK protein kinase 0.0348 0.9932 1
Brugia malayi STE20-like kinase MST 0.0221 0.6237 0.6249
Schistosoma mansoni serine/threonine protein kinase 0.0101 0.278 0.5753
Echinococcus multilocularis potassium voltage gated channel subfamily D 0.0008 0.0083 0.0083
Schistosoma mansoni hypothetical protein 0.0015 0.0268 0.0395
Loa Loa (eye worm) hypothetical protein 0.0015 0.0268 0.0188
Echinococcus granulosus serine:threonine protein kinase 3 0.0221 0.6237 0.6237
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, putative 0.0052 0.1353 1
Echinococcus granulosus serine threonine protein kinase 0.0101 0.278 0.278
Loa Loa (eye worm) STE/STE20/MST protein kinase 0.0221 0.6237 0.6249
Echinococcus multilocularis ras-related protein rab-5 0.0015 0.0268 0.027
Echinococcus multilocularis potassium voltage gated channel protein 0.0104 0.2846 0.2865
Echinococcus granulosus voltage gated potassium channel 0.0008 0.0083 0.0083
Echinococcus multilocularis potassium voltage gated channel subfamily D 0.0008 0.0083 0.0083

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.059 uM Antagonist activity at human Kv1.5 expressed in mouse L929 cells assessed as inhibition of delayed rectifier repolarization current by patch clamp assay ChEMBL. 23414837
Inhibition (binding) = 87 % Inhibition of human ERG current in HEK293 cells at 10 uM by patch clamp method relative to control ChEMBL. 23414837

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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