Detailed information for compound 920450

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 355.434 | Formula: C17H13N3O2S2
  • H donors: 1 H acceptors: 4 LogP: 3.16 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1ncnc2c1sc1c2ccc(c1)c1cccc(c1)S(=O)(=O)C
  • InChi: 1S/C17H13N3O2S2/c1-24(21,22)12-4-2-3-10(7-12)11-5-6-13-14(8-11)23-16-15(13)19-9-20-17(16)18/h2-9H,1H3,(H2,18,19,20)
  • InChiKey: DJMDNVUOCCVFSW-UHFFFAOYSA-N  


Substructure search Similarity search

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 LIM domain kinase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis dual specificity testis specific protein kinase Get druggable targets OG5_131191 All targets in OG5_131191
Echinococcus granulosus dual specificity testis-specific protein kinase Get druggable targets OG5_131191 All targets in OG5_131191
Schistosoma japonicum ko:K05743 LIM domain kinase 1, putative Get druggable targets OG5_131191 All targets in OG5_131191
Schistosoma mansoni protein kinase Get druggable targets OG5_131191 All targets in OG5_131191
Schistosoma mansoni protein kinase Get druggable targets OG5_131191 All targets in OG5_131191
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
Echinococcus multilocularis microtubule associated protein 2 0.077 0.4783 0.4783
Schistosoma mansoni microtubule-associated protein tau 0.077 0.4783 0.4783
Leishmania major cytochrome P450 reductase, putative 0.1245 0.8688 0.8159
Echinococcus granulosus NADPH cytochrome P450 reductase 0.1405 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0537 0.2871 0.5
Chlamydia trachomatis sulfite reductase 0.0868 0.5584 0.5
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.1405 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0537 0.2871 0.5
Brugia malayi FAD binding domain containing protein 0.0868 0.5584 0.3805
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.1405 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.1405 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.1405 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0868 0.5584 0.5584
Schistosoma mansoni diflavin oxidoreductase 0.0697 0.4184 0.4184
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.1405 1 1
Plasmodium falciparum nitric oxide synthase, putative 0.1405 1 1
Trichomonas vaginalis sulfite reductase, putative 0.1405 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.1405 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0708 0.4272 0.4272
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.1405 1 1
Schistosoma mansoni cytochrome P450 reductase 0.1405 1 1
Plasmodium vivax flavodoxin domain containing protein 0.1245 0.8688 0.8159
Toxoplasma gondii flavodoxin domain-containing protein 0.0697 0.4184 0.5
Echinococcus multilocularis geminin 0.0189 0.0009 0.0009
Trypanosoma cruzi cytochrome P450 reductase, putative 0.1405 1 1
Echinococcus granulosus methionine synthase reductase 0.0868 0.5584 0.5584
Entamoeba histolytica type A flavoprotein, putative 0.0537 0.2871 0.5
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.1245 0.8688 0.8159
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.1405 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.1405 1 1
Treponema pallidum flavodoxin 0.0537 0.2871 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0537 0.2871 0.5
Echinococcus granulosus microtubule associated protein 2 0.077 0.4783 0.4783
Echinococcus granulosus geminin 0.0189 0.0009 0.0009
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.1405 1 1
Schistosoma mansoni hypothetical protein 0.0189 0.0009 0.0009
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.1405 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0537 0.2871 0.5
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.1405 1 1
Schistosoma mansoni hypothetical protein 0.0189 0.0009 0.0009
Toxoplasma gondii flavodoxin domain-containing protein 0.0697 0.4184 0.5
Echinococcus multilocularis methionine synthase reductase 0.0868 0.5584 0.5584
Loa Loa (eye worm) hypothetical protein 0.1405 1 1
Giardia lamblia Hypothetical protein 0.1245 0.8688 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0868 0.5584 0.3805
Giardia lamblia Nitric oxide synthase, inducible 0.1245 0.8688 0.5
Leishmania major p450 reductase, putative 0.1405 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.1405 1 0.5
Brugia malayi FAD binding domain containing protein 0.1405 1 1
Trypanosoma cruzi p450 reductase, putative 0.1405 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 361 nM Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay ChEMBL. No reference

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

No literature references available for this target.

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