Detailed information for compound 1775107

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 384.452 | Formula: C19H20N4O3S
  • H donors: 4 H acceptors: 3 LogP: 2.62 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(Nc1ccc(cc1)C(=O)NCC(=O)O)N/N=C(/c1ccc(cc1)C)\C
  • InChi: 1S/C19H20N4O3S/c1-12-3-5-14(6-4-12)13(2)22-23-19(27)21-16-9-7-15(8-10-16)18(26)20-11-17(24)25/h3-10H,11H2,1-2H3,(H,20,26)(H,24,25)(H2,21,23,27)/b22-13+
  • InChiKey: WRUVLENYVFERCQ-LPYMAVHISA-N  

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
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0065 1
Treponema pallidum glutamate transporter 0.0241 0.4393 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0065 1
Echinococcus multilocularis excitatory amino acid transporter 3 0.0543 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0876 0.0876
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0065 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0065 1
Loa Loa (eye worm) excitatory amino acid transporter 0.0543 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0065 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0876 0.0805
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0065 1
Echinococcus multilocularis cpg binding protein 0.0034 0.0558 0.0484
Entamoeba histolytica hypothetical protein 0.0004 0 0.5
Onchocerca volvulus Excitatory amino acid transporter homolog 0.0543 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0065 1
Echinococcus granulosus neutral amino acid transporter 0.0543 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0065 1
Echinococcus multilocularis excitatory amino acid transporter 2 0.0543 1 1
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.0543 1 1
Echinococcus granulosus Excitatory amino acid transporter 0.0543 1 1
Schistosoma mansoni cpg binding protein 0.0034 0.0558 0.0558
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0065 1
Schistosoma mansoni cpg binding protein 0.0034 0.0558 0.0558
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0876 0.0805
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0876 0.0773
Echinococcus multilocularis excitatory amino acid transporter 2 0.0543 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0876 0.0805
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0065 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0876 0.0805
Echinococcus granulosus excitatory amino acid transporter 2 0.0543 1 1
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0543 1 1
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0241 0.4393 0.4393
Echinococcus multilocularis neutral amino acid transporter A 0.0543 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0065 1
Echinococcus granulosus neutral amino acid transporter A 0.0543 1 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0068 0.119 0.119
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0065 1
Chlamydia trachomatis glutamate symporter 0.0543 1 1
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0543 1 1
Echinococcus multilocularis Excitatory amino acid transporter 0.0543 1 1
Echinococcus granulosus Excitatory amino acid transporter 0.0543 1 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0077 0.0077
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0065 1
Echinococcus granulosus sodium:dicarboxylate symporter 0.0543 1 1
Echinococcus multilocularis neutral amino acid transporter A 0.0543 1 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0061 0.1055 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0065 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0114 0.0036
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0241 0.4393 0.4393
Echinococcus granulosus excitatory amino acid transporter 3 0.0543 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0876 0.0876
Schistosoma mansoni cpg binding protein 0.0032 0.0524 0.0524
Echinococcus granulosus neutral amino acid transporter A 0.0543 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0065 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0876 0.0771
Echinococcus multilocularis Excitatory amino acid transporter 0.0543 1 1
Plasmodium falciparum zinc finger protein, putative 0.0004 0 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0065 1
Echinococcus granulosus excitatory amino acid transporter 2 0.0543 1 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0114 0.0036
Loa Loa (eye worm) CXXC zinc finger family protein 0.0032 0.0524 0.0415
Brugia malayi CXXC zinc finger family protein 0.0032 0.0524 0.0417
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0065 1
Trichomonas vaginalis helicase, putative 0.0007 0.0065 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0876 0.0876
Echinococcus multilocularis neutral amino acid transporter A 0.0543 1 1
Treponema pallidum glutamate/aspartate transporter 0.0241 0.4393 0.5
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0241 0.4393 0.435
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0015 0.0015
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.0543 1 0.5
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0241 0.4393 0.435
Echinococcus granulosus cpg binding protein 0.0034 0.0558 0.0484
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.0543 1 0.5

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 6.25 ug ml-1 Fungistatic activity against Saccharomyces cerevisiae after 24 hrs by two-fold serial dilution assay ChEMBL. 23871906
MIC (functional) = 6.25 ug ml-1 Bacteriostatic activity against Escherichia coli ATCC 25922 after 24 hrs by two-fold serial dilution assay ChEMBL. 23871906
MIC (functional) = 25 ug ml-1 Fungistatic activity against Candida albicans NRRLY 477 after 24 hrs by two-fold serial dilution assay ChEMBL. 23871906

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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