Detailed information for compound 1731581

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 415.319 | Formula: C20H20Cl2N6
  • H donors: 1 H acceptors: 3 LogP: 4.49 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1nn2c(c1)NC(=C([C@H]2c1ccc(c(c1)Cl)Cl)c1ncnn1C1CCC1)C
  • InChi: 1S/C20H20Cl2N6/c1-11-8-17-25-12(2)18(20-23-10-24-27(20)14-4-3-5-14)19(28(17)26-11)13-6-7-15(21)16(22)9-13/h6-10,14,19,25H,3-5H2,1-2H3/t19-/m1/s1
  • InChiKey: PFFJHPRIJUZLHG-LJQANCHMSA-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 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 protein Shaker, putative 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 japonicum Potassium voltage-gated channel subfamily A member 5, 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 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
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
Loa Loa (eye worm) hypothetical protein 0.0022 0.028 0.028
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0042 0.2616 0.2616
Loa Loa (eye worm) hypothetical protein 0.0104 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0042 0.2616 0.2616
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0042 0.2616 0.2616
Loa Loa (eye worm) steroid hormone receptor 0.0042 0.2616 0.2616
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0042 0.2616 0.2616
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0042 0.2616 0.2616
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0022 0.028 0.028
Echinococcus multilocularis FTZ F1 alpha 0.0042 0.2616 0.2616
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0042 0.2616 0.2616
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0042 0.2616 0.2616
Loa Loa (eye worm) hypothetical protein 0.0042 0.2616 0.2616
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0022 0.028 0.028
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0042 0.2616 0.2616
Loa Loa (eye worm) hypothetical protein 0.0042 0.2616 0.2616
Schistosoma mansoni coup transcription factor 0.0042 0.2616 0.2616
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0042 0.2616 0.2616
Loa Loa (eye worm) hypothetical protein 0.0042 0.2616 0.2616
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0042 0.2616 0.2616
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0042 0.2616 0.2616
Loa Loa (eye worm) hypothetical protein 0.0042 0.2616 0.2616
Loa Loa (eye worm) hypothetical protein 0.0022 0.028 0.028
Brugia malayi Steroid receptor seven-up type 2 0.0042 0.2616 0.2616
Schistosoma mansoni RAR-like nuclear receptor 0.0042 0.2616 0.2616
Brugia malayi Nuclear hormone receptor-like 1 0.0022 0.028 0.028
Echinococcus multilocularis ecdysone induced protein 78C 0.0042 0.2616 0.2616
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0042 0.2616 0.2616
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0042 0.2616 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0042 0.2616 0.2616
Echinococcus multilocularis thyroid hormone receptor alpha 0.0042 0.2616 0.2616
Loa Loa (eye worm) hypothetical protein 0.0042 0.2616 0.2616
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0042 0.2616 0.2616
Echinococcus multilocularis potassium voltage gated channel protein 0.0104 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0042 0.2616 0.2616
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0042 0.2616 0.2616
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0042 0.2616 0.2616
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0022 0.028 0.028
Brugia malayi nuclear receptor RXR 0.0022 0.028 0.028
Brugia malayi photoreceptor-specific nuclear receptor 0.0042 0.2616 0.2616
Onchocerca volvulus Bile acid receptor homolog 0.0042 0.2616 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0042 0.2616 0.2616
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0042 0.2616 0.2616
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0042 0.2616 0.2616
Loa Loa (eye worm) hypothetical protein 0.0042 0.2616 0.2616
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0042 0.2616 0.2616
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0042 0.2616 0.2616
Loa Loa (eye worm) hypothetical protein 0.0042 0.2616 0.2616
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0042 0.2616 0.2616
Brugia malayi hypothetical protein 0.0022 0.028 0.028
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0042 0.2616 0.2616
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0042 0.2616 0.2616
Echinococcus granulosus potassium voltage gated channel protein 0.0104 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0042 0.2616 0.2616
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0099 0.9461 0.9461
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0042 0.2616 0.2616
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0042 0.2616 0.2616
Loa Loa (eye worm) hypothetical protein 0.0022 0.028 0.028
Echinococcus granulosus ecdysone induced protein 78C 0.0042 0.2616 0.2616
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0042 0.2616 0.2616
Onchocerca volvulus Protein ultraspiracle homolog 0.0042 0.2616 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0042 0.2616 0.2616
Brugia malayi ecdysteroid receptor 0.0042 0.2616 0.2616
Brugia malayi Nuclear hormone receptor-like 1 0.0022 0.028 0.028
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0042 0.2616 0.2616
Loa Loa (eye worm) hypothetical protein 0.0042 0.2616 0.2616
Schistosoma mansoni voltage-gated potassium channel 0.0104 1 1
Brugia malayi steroid hormone receptor 0.0042 0.2616 0.2616
Schistosoma mansoni nuclear hormone receptor 0.0042 0.2616 0.2616
Brugia malayi hypothetical protein 0.0022 0.028 0.028
Loa Loa (eye worm) hypothetical protein 0.0022 0.028 0.028
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0042 0.2616 0.2616
Echinococcus granulosus FTZ F1 alpha 0.0042 0.2616 0.2616
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0042 0.2616 0.2616
Schistosoma mansoni thyroid hormone receptor 0.0042 0.2616 0.2616
Schistosoma mansoni steroid hormone receptor ad4bp 0.0042 0.2616 0.2616
Onchocerca volvulus 0.0042 0.2616 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0042 0.2616 0.2616
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0042 0.2616 0.2616
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0022 0.028 0.028
Schistosoma mansoni retinoic acid receptor RXR 0.0042 0.2616 0.2616
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0104 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0022 0.028 0.028
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0042 0.2616 0.2616
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0042 0.2616 0.2616
Brugia malayi Nuclear hormone receptor-like 1 0.0042 0.2616 0.2616
Brugia malayi nuclear receptor NHR-88 0.0042 0.2616 0.2616
Brugia malayi nuclear hormone receptor 0.0042 0.2616 0.2616
Loa Loa (eye worm) hypothetical protein 0.0022 0.028 0.028
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0042 0.2616 0.2616
Schistosoma mansoni thyroid hormone receptor 0.0042 0.2616 0.2616
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0042 0.2616 0.2616
Schistosoma mansoni voltage-gated potassium channel 0.0104 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.094 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) = 40 % 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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