Detailed information for compound 999672

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 479.329 | Formula: C22H19BrN6O2
  • H donors: 1 H acceptors: 5 LogP: 1.49 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)Cn1cncc1CN[C@H]1CCN(C1=O)C(=O)c1cncc(c1)Br
  • InChi: 1S/C22H19BrN6O2/c23-18-7-17(9-25-10-18)21(30)29-6-5-20(22(29)31)27-12-19-11-26-14-28(19)13-16-3-1-15(8-24)2-4-16/h1-4,7,9-11,14,20,27H,5-6,12-13H2/t20-/m0/s1
  • InChiKey: UMNUGEIXQBLVCO-FQEVSTJZSA-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, subfamily H (eag-related), member 2 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, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium vivax ataxin-2 like protein, putative 0.0029 0.0753 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0246 0.0878
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.1666 0.1666
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.0246 0.0246
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.1476 0.5263
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0246 0.0878
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0013 0.0006 0.0006
Schistosoma mansoni hypothetical protein 0.0018 0.0246 0.0246
Brugia malayi hypothetical protein 0.0029 0.0753 0.2687
Entamoeba histolytica hypothetical protein, conserved 0.0227 1 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0029 0.0753 0.5
Brugia malayi TAR-binding protein 0.0073 0.2804 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0227 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.2078 0.7412
Schistosoma mansoni hypothetical protein 0.0018 0.0246 0.0246
Loa Loa (eye worm) RNA binding protein 0.0073 0.2804 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1637 0.1637
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0246 0.0878
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1637 0.1637
Loa Loa (eye worm) hypothetical protein 0.0029 0.0753 0.2687
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0227 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.1666 0.1666
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.0246 0.0246
Schistosoma mansoni hypothetical protein 0.0018 0.0246 0.0246
Schistosoma mansoni hypothetical protein 0.0039 0.123 0.123
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0227 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0753 0.5
Schistosoma mansoni hypothetical protein 0.0018 0.0246 0.0246
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1637 0.1637
Loa Loa (eye worm) TAR-binding protein 0.0073 0.2804 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0227 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.2078 0.7412
Echinococcus multilocularis tar DNA binding protein 0.0073 0.2804 0.2804
Schistosoma mansoni tar DNA-binding protein 0.0073 0.2804 0.2804
Brugia malayi RNA recognition motif domain containing protein 0.0073 0.2804 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.1637 0.5838
Trichomonas vaginalis conserved hypothetical protein 0.0227 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0073 0.2804 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1637 0.1637
Loa Loa (eye worm) hypothetical protein 0.0057 0.2078 0.7412
Loa Loa (eye worm) hypothetical protein 0.0039 0.1201 0.4285
Echinococcus multilocularis GPCR, family 2 0.0018 0.0246 0.0246
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0227 1 1
Brugia malayi RNA binding protein 0.0073 0.2804 1
Echinococcus granulosus GPCR family 2 0.0018 0.0246 0.0246
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.1476 0.5263
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0013 0.0006 0.0006
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0753 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1637 0.1637
Schistosoma mansoni tar DNA-binding protein 0.0073 0.2804 0.2804
Schistosoma mansoni hypothetical protein 0.0227 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1637 0.1637
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.0246 0.0246
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.123 0.4388
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0227 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.2078 0.7412
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.0246 0.0246
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0227 1 1
Echinococcus granulosus tar DNA binding protein 0.0073 0.2804 0.2804
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.1476 0.1476
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0246 0.0878
Schistosoma mansoni hypothetical protein 0.0013 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.0039 0.123 0.4388
Schistosoma mansoni tar DNA-binding protein 0.0073 0.2804 0.2804
Schistosoma mansoni tar DNA-binding protein 0.0073 0.2804 0.2804
Brugia malayi hypothetical protein 0.0019 0.0273 0.0974
Entamoeba histolytica DNA repair and recombination protein, putative 0.0227 1 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.1637 0.5838
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0227 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.1476 0.1476
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1637 0.1637
Giardia lamblia Rrm3p helicase 0.0227 1 0.5
Schistosoma mansoni tar DNA-binding protein 0.0073 0.2804 0.2804

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.221849 Inhibition of human ERG channel ChEMBL. 19534531

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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