Detailed information for compound 161628

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 299.346 | Formula: C12H17N3O4S
  • H donors: 2 H acceptors: 5 LogP: 1.53 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1nc(nc(c1C(=O)N)OCC(=O)O)C(C)(C)C
  • InChi: 1S/C12H17N3O4S/c1-12(2,3)11-14-9(19-5-6(16)17)7(8(13)18)10(15-11)20-4/h5H2,1-4H3,(H2,13,18)(H,16,17)
  • InChiKey: DXGIEZSLDAVGKY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.3788 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.3788 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.3788 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.3788 1
Echinococcus granulosus disco interacting protein 2 0.0041 0.3111 0.8213
Brugia malayi Disco-interacting protein 2 homolog 0.0041 0.3111 0.8213
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.3788 1
Schistosoma mansoni DNA (cytosine-5)-methyltransferase 0.0021 0.0306 0.0809
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0 0.5
Echinococcus multilocularis disco interacting protein 2 0.0041 0.3111 0.8213
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.3788 1
Echinococcus multilocularis cpg binding protein 0.0036 0.2362 0.6235
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0 0.5
Schistosoma mansoni disco-interacting protein 2 (dip2) 0.0041 0.3111 0.8213
Brugia malayi CXXC zinc finger family protein 0.0036 0.2362 0.6235
Plasmodium vivax DNA (cytosine-5)-methyltransferase, putative 0.0021 0.0306 1
Toxoplasma gondii hypothetical protein 0.009 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0 0.5
Schistosoma mansoni cpg binding protein 0.0036 0.2362 0.6235
Trichomonas vaginalis ap endonuclease, putative 0.0019 0 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0036 0.2362 0.6235
Toxoplasma gondii C-5 cytosine-specific DNA methylase superfamily protein 0.0021 0.0306 0.0306
Trichomonas vaginalis ap endonuclease, putative 0.0019 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.3788 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0 0.5
Echinococcus granulosus DNA methyltransferase 2, putative 0.0021 0.0306 0.0809
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0 0.5
Schistosoma mansoni cpg binding protein 0.0036 0.2362 0.6235
Trypanosoma brucei cytosine-specific DNA methylase, putative 0.0021 0.0306 1
Plasmodium falciparum DNA (cytosine-5)-methyltransferase 0.0021 0.0306 0.0306
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.3788 1
Schistosoma mansoni cpg binding protein 0.0036 0.2362 0.6235
Echinococcus multilocularis DNA methyltransferase 2, putative 0.0021 0.0306 0.0809
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.3788 1
Toxoplasma gondii DNA methyltransferase 2, putative 0.0021 0.0306 0.0306
Echinococcus granulosus cpg binding protein 0.0036 0.2362 0.6235
Loa Loa (eye worm) hypothetical protein 0.0041 0.3111 0.8213
Entamoeba histolytica DNA (cytosine-5)-methyltransferase, putative 0.0021 0.0306 1
Onchocerca volvulus 0.0041 0.3111 1
Leishmania major modification methylase-like protein 0.0021 0.0306 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 10 % In vitro inhibition of aldose reductase from the partially purified bovine lens at 10e-7 M concentration ChEMBL. 2120443
Inhibition (binding) = 10 % In vitro inhibition of aldose reductase from the partially purified bovine lens at 10e-7 M concentration ChEMBL. 2120443
Inhibition (binding) = 42 % In vitro inhibition of aldose reductase from the partially purified bovine lens at 10e-6 M concentration ChEMBL. 2120443
Inhibition (binding) = 42 % In vitro inhibition of aldose reductase from the partially purified bovine lens at 10e-6 M concentration ChEMBL. 2120443
Inhibition (binding) = 81 % In vitro inhibition of aldose reductase from the partially purified bovine lens at 10e-5 M concentration ChEMBL. 2120443
Inhibition (binding) = 81 % In vitro inhibition of aldose reductase from the partially purified bovine lens at 10e-5 M concentration ChEMBL. 2120443

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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