Detailed information for compound 1174113

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 220.244 | Formula: C11H8O3S
  • H donors: 2 H acceptors: 3 LogP: 2.77 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1cccc(c1)c1ccc(s1)C(=O)O
  • InChi: 1S/C11H8O3S/c12-8-3-1-2-7(6-8)9-4-5-10(15-9)11(13)14/h1-6,12H,(H,13,14)
  • InChiKey: PUJDOEBKPDWPKJ-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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0933 0.0895
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0357 0.0316
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0042 0.5
Brugia malayi Muscleblind-like protein 0.0145 0.3763 0.4977
Brugia malayi TAR-binding protein 0.0133 0.3405 0.4502
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0271 0.7276
Brugia malayi chromobox protein homolog 3 0.0038 0.0619 0.0819
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.4792 0.6316
Brugia malayi hypothetical protein 0.0026 0.0271 0.0359
Schistosoma mansoni hypothetical protein 0.0358 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0271 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0357 0.0316
Onchocerca volvulus Glucosylceramidase homolog 0.018 0.4792 0.7507
Schistosoma mansoni chromobox protein 0.0068 0.1492 0.1456
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.1061 0.1403
Loa Loa (eye worm) RNA binding protein 0.0133 0.3405 0.4472
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0042 0.5
Trichomonas vaginalis chromobox protein, putative 0.0068 0.1492 0.1928
Brugia malayi RNA recognition motif domain containing protein 0.0133 0.3405 0.4502
Schistosoma mansoni hypothetical protein 0.0036 0.0569 0.0529
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0271 1
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3405 0.3377
Trichomonas vaginalis glucosylceramidase, putative 0.0275 0.7562 1
Trichomonas vaginalis glucosylceramidase, putative 0.0275 0.7562 1
Echinococcus granulosus chromobox protein 1 0.0068 0.1492 0.1456
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3405 0.3377
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0357 0.0316
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0271 1
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0619 0.0767
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0357 0.0316
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0933 0.1185
Loa Loa (eye worm) TAR-binding protein 0.0133 0.3405 0.4472
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.004 0.0682 0.0642
Brugia malayi Pre-SET motif family protein 0.0029 0.0357 0.0472
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0271 0.7276
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0271 1
Echinococcus multilocularis tar DNA binding protein 0.0133 0.3405 0.3377
Loa Loa (eye worm) hypothetical protein 0.0145 0.3763 0.4949
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0933 0.0895
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0933 0.1234
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0933 0.0895
Onchocerca volvulus 0.004 0.0682 0.0516
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0294 0.0335
Trichomonas vaginalis glucosylceramidase, putative 0.0275 0.7562 1
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0042 0.0056
Echinococcus multilocularis muscleblind protein 1 0.0145 0.3763 0.3737
Trichomonas vaginalis chromobox protein, putative 0.0068 0.1492 0.1928
Schistosoma mansoni chromobox protein 0.0068 0.1492 0.1456
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0933 0.0895
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0933 0.0895
Loa Loa (eye worm) hypothetical protein 0.003 0.0379 0.0448
Loa Loa (eye worm) hypothetical protein 0.0029 0.0357 0.0419
Echinococcus multilocularis muscleblind protein 0.0145 0.3763 0.3737
Echinococcus multilocularis chromobox protein 1 0.0068 0.1492 0.1456
Trichomonas vaginalis glucosylceramidase, putative 0.0275 0.7562 1
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3405 0.3377
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.4792 0.6316
Brugia malayi RNA binding protein 0.0133 0.3405 0.4502
Trichomonas vaginalis set domain proteins, putative 0.023 0.6257 0.8265
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3405 0.3377
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0042 0.5
Echinococcus granulosus muscleblind protein 0.0145 0.3763 0.3737
Loa Loa (eye worm) hypothetical protein 0.0036 0.0569 0.0701
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.4792 0.6316
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3405 0.3377
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0933 0.0895
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0294 0.0335
Loa Loa (eye worm) hypothetical protein 0.0026 0.0271 0.0305
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.0704 0.0553
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.1061 0.1355
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0704 0.088
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0704 0.088
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0619 0.0767
Trichomonas vaginalis glucosylceramidase, putative 0.0275 0.7562 1
Echinococcus multilocularis geminin 0.0358 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.4792 0.6316
Plasmodium vivax SET domain protein, putative 0.0029 0.0357 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0133 0.3405 0.4472
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0042 0.5
Onchocerca volvulus 0.023 0.6257 1
Trichomonas vaginalis glucosylceramidase, putative 0.019 0.5076 0.6695
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0202 0.5437 0.7175
Schistosoma mansoni hypothetical protein 0.0358 1 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.1061 0.1355
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0275 0.7562 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0357 0.0316
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0357 0.0316
Loa Loa (eye worm) hypothetical protein 0.0038 0.0619 0.0767
Echinococcus multilocularis chromobox protein 1 0.0068 0.1492 0.1456
Echinococcus granulosus chromobox protein 1 0.0068 0.1492 0.1456
Loa Loa (eye worm) heterochromatin protein 1 0.0068 0.1492 0.1928
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.4792 0.6316
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.4792 0.6316
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.1061 0.1403
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.4792 0.6316
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0042 0.5
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0038 0.0619 0.0409
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0275 0.7562 1
Loa Loa (eye worm) hypothetical protein 0.0145 0.3763 0.4949
Trichomonas vaginalis glucosylceramidase, putative 0.0275 0.7562 1
Trichomonas vaginalis glucosylceramidase, putative 0.019 0.5076 0.6695
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0357 1
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0569 0.0753
Echinococcus granulosus tar DNA binding protein 0.0133 0.3405 0.3377
Brugia malayi Heterochromatin protein 1 0.0068 0.1492 0.1973
Leishmania major hypothetical protein, conserved 0.0026 0.0271 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0933 0.0895
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0042 0.5
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0326 0.0285
Brugia malayi Pre-SET motif family protein 0.0202 0.5437 0.7191
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0271 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 25.9 uM Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immuno assay at 50 uM ChEMBL. 20684598

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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