Detailed information for compound 1519714

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 678.259 | Formula: C36H41ClFN5O3S
  • H donors: 1 H acceptors: 4 LogP: 6.41 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1cccc(c1)C1(CCN2C3CCC2CC(C3)n2c(C)nc3c2cccc3)CCN(CC1)C(=O)c1ccc(cc1Cl)NS(=O)(=O)C
  • InChi: 1S/C36H41ClFN5O3S/c1-24-39-33-8-3-4-9-34(33)43(24)30-22-28-11-12-29(23-30)42(28)19-16-36(25-6-5-7-26(38)20-25)14-17-41(18-15-36)35(44)31-13-10-27(21-32(31)37)40-47(2,45)46/h3-10,13,20-21,28-30,40H,11-12,14-19,22-23H2,1-2H3
  • InChiKey: KBOPCOOXEUGKAG-UHFFFAOYSA-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
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
Loa Loa (eye worm) hypothetical protein 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
Echinococcus granulosus potassium voltage gated channel subfamily H 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
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
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 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
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 mansoni voltage-gated potassium channel 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
Echinococcus multilocularis potassium voltage gated channel subfamily H 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
Schistosoma mansoni hypothetical protein 0.0021 0.0427 0.0602
Onchocerca volvulus 0.0021 0.0427 0.5
Brugia malayi Doublecortin family protein 0.0021 0.0427 0.1936
Brugia malayi Hint module family protein 0.0054 0.2207 1
Brugia malayi Cytochrome P450 family protein 0.0017 0.0206 0.0933
Loa Loa (eye worm) hypothetical protein 0.0054 0.2207 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.277 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.1555 0.5
Plasmodium falciparum LCCL domain-containing protein 0.0021 0.0427 0.5
Echinococcus granulosus lipoxygenase domain containing protein 0.0021 0.0427 0.0427
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0064 0.277 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.1714 0.1714
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.1714 0.7764
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.277 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.2207 1
Echinococcus granulosus lipoxygenase domain containing protein 0.0021 0.0427 0.0427
Loa Loa (eye worm) hypothetical protein 0.0021 0.0427 0.1936
Trypanosoma cruzi cytochrome P450, putative 0.0017 0.0206 0.5
Onchocerca volvulus 0.0021 0.0427 0.5
Trypanosoma brucei cytochrome P450, putative 0.0017 0.0206 0.5
Echinococcus granulosus RUN 0.0021 0.0427 0.0427
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0064 0.277 0.277
Loa Loa (eye worm) hypothetical protein 0.0021 0.0427 0.1936
Schistosoma mansoni lipoxygenase 0.0087 0.4011 0.5654
Schistosoma mansoni lipoxygenase 0.0124 0.6038 0.8512
Loa Loa (eye worm) cytochrome P450 family protein 0.0017 0.0206 0.0933
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.277 1
Schistosoma mansoni hypothetical protein 0.0144 0.7094 1
Loa Loa (eye worm) CYP4Cod1 0.0017 0.0206 0.0933
Loa Loa (eye worm) hypothetical protein 0.0039 0.1395 0.6321
Brugia malayi hypothetical protein 0.0021 0.0427 0.1936
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0064 0.277 0.277
Echinococcus granulosus Polycystic kidney disease protein 0.0021 0.0427 0.0427
Toxoplasma gondii aldehyde dehydrogenase 0.0064 0.277 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.277 0.3904
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0064 0.277 1
Schistosoma mansoni polycystin 1-related 0.0021 0.0427 0.0602
Echinococcus multilocularis lipoxygenase domain containing protein 0.0021 0.0427 0.0427
Brugia malayi Hint module family protein 0.0054 0.2207 1
Schistosoma mansoni rab6-interacting 0.0021 0.0427 0.0602
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.277 0.3904
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.1714 0.1714
Schistosoma mansoni rab6-interacting 0.0021 0.0427 0.0602
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0124 0.6038 0.6038
Echinococcus multilocularis lipoxygenase domain containing protein 0.0021 0.0427 0.0427
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.1935 0.2728
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.1935 0.2728
Plasmodium vivax multidomain scavenger receptor, putative 0.0021 0.0427 0.5
Brugia malayi hypothetical protein 0.0021 0.0427 0.1936
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.1555 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0124 0.6038 0.6038
Schistosoma mansoni loxhd1 0.0021 0.0427 0.0602
Trypanosoma cruzi cytochrome P450, putative 0.0017 0.0206 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.1714 0.7764
Echinococcus multilocularis RUN 0.0021 0.0427 0.0427
Loa Loa (eye worm) doublecortin family protein 0.0021 0.0427 0.1936
Echinococcus multilocularis Polycystic kidney disease protein 0.0021 0.0427 0.0427
Echinococcus multilocularis hedgehog 0.0198 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0017 0.0206 0.0933
Brugia malayi Cytochrome P450 family protein 0.0017 0.0206 0.0933

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5 Inhibition of human Erg by patch clamp assay ChEMBL. 21539377

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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