Detailed information for compound 1728719

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 439.507 | Formula: C21H17N3O4S2
  • H donors: 1 H acceptors: 4 LogP: 4.74 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1Oc1ccccc1c1ccccc1)S(=O)(=O)Nc1ncns1
  • InChi: 1S/C21H17N3O4S2/c1-27-20-13-16(30(25,26)24-21-22-14-23-29-21)11-12-19(20)28-18-10-6-5-9-17(18)15-7-3-2-4-8-15/h2-14H,1H3,(H,22,23,24)
  • InChiKey: ZHQNMSODCATLPL-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 sodium channel, voltage-gated, type IX, alpha subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus granulosus sodium channel protein Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus multilocularis sodium channel protein Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania donovani calcium channel protein, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania braziliensis calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania mexicana calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania major calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819

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
Loa Loa (eye worm) hypothetical protein 0.0016 0.0493 0.0493
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0016 0.0493 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0016 0.0493 0.5
Echinococcus multilocularis sodium channel protein 0.0045 0.2072 0.5439
Plasmodium vivax hypothetical protein, conserved 0.0016 0.0493 0.5
Brugia malayi hypothetical protein 0.0016 0.0493 0.0508
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0016 0.0493 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0016 0.0493 0.5
Loa Loa (eye worm) hypothetical protein 0.0078 0.3809 0.3809
Echinococcus granulosus sodium channel protein 0.0045 0.2072 0.5439
Loa Loa (eye worm) hypothetical protein 0.0188 0.9706 0.9706
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0016 0.0493 0.5
Mycobacterium ulcerans dehydrogenase 0.0016 0.0493 0.5
Toxoplasma gondii histone lysine-specific demethylase 0.0016 0.0493 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0078 0.3809 1
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0016 0.0493 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0016 0.0493 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.0016 0.0493 0.5
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0016 0.0493 0.5
Plasmodium vivax hypothetical protein, conserved 0.0016 0.0493 0.5
Brugia malayi Myb-like DNA-binding domain containing protein 0.0188 0.9706 1
Schistosoma mansoni amine oxidase 0.0016 0.0493 0.1295
Trypanosoma cruzi UDP-galactopyranose mutase 0.0016 0.0493 0.5
Echinococcus multilocularis protoporphyrinogen oxidase 0.0016 0.0493 0.1295
Brugia malayi SWIRM domain containing protein 0.0084 0.4161 0.4287
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0016 0.0493 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0845 0.0845
Chlamydia trachomatis protoporphyrinogen oxidase 0.0016 0.0493 0.5
Schistosoma mansoni amine oxidase 0.0016 0.0493 0.1295
Echinococcus granulosus lysine specific histone demethylase 1A 0.0016 0.0493 0.1295
Mycobacterium ulcerans monoamine oxidase 0.0016 0.0493 0.5
Echinococcus multilocularis 0.0016 0.0493 0.1295
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0016 0.0493 0.5
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0016 0.0493 0.1295
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0078 0.3809 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.4161 0.4161
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0045 0.2072 1
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0045 0.2072 0.5439
Mycobacterium ulcerans oxidoreductase 0.0016 0.0493 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0016 0.0493 0.5
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0078 0.3809 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.3809 0.3809
Loa Loa (eye worm) hypothetical protein 0.0016 0.0493 0.0493
Brugia malayi amine oxidase, flavin-containing family protein 0.0022 0.0845 0.0871
Plasmodium falciparum protoporphyrinogen oxidase 0.0016 0.0493 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.8794 Inhibition of NaV1.7 ion channel (unknown origin) ChEMBL. 23177785

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.