Detailed information for compound 1043243

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 287.291 | Formula: C14H9NO4S
  • H donors: 3 H acceptors: 4 LogP: 2.31 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc2c(c1)sc(=O)[nH]2)c1ccc(c(c1)O)O
  • InChi: 1S/C14H9NO4S/c16-10-4-2-7(5-11(10)17)13(18)8-1-3-9-12(6-8)20-14(19)15-9/h1-6,16-17H,(H,15,19)
  • InChiKey: NZNGKHINCPZBMQ-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
Loa Loa (eye worm) hypothetical protein 0.0058 0.0506 0.0585
Trichomonas vaginalis conserved hypothetical protein 0.0055 0.0433 0.5
Onchocerca volvulus 0.0058 0.0506 0.0089
Brugia malayi FXNA 0.0055 0.0433 0.0501
Loa Loa (eye worm) hypothetical protein 0.0055 0.0433 0.0501
Onchocerca volvulus Glutaminyl cyclase homolog 0.0347 0.8647 1
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0055 0.0433 0.5
Brugia malayi nicalin 0.0055 0.0433 0.0501
Loa Loa (eye worm) hypothetical protein 0.0058 0.0519 0.06
Leishmania major hypothetical protein, conserved 0.0055 0.0433 0.5
Loa Loa (eye worm) hypothetical protein 0.0055 0.0433 0.0501
Schistosoma mansoni nicalin (M28 family) 0.0055 0.0433 0.0501
Loa Loa (eye worm) hypothetical protein 0.0055 0.0433 0.0501
Trypanosoma brucei glutaminyl cyclase, putative 0.0055 0.0433 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.014 0.2808 0.3247
Trichomonas vaginalis conserved hypothetical protein 0.0055 0.0433 0.5
Loa Loa (eye worm) hypothetical protein 0.0055 0.0433 0.0501
Schistosoma mansoni cellular tumor antigen P53 0.0058 0.0506 0.0585
Toxoplasma gondii peptidase, M28 family protein 0.0055 0.0433 0.5
Mycobacterium ulcerans hypothetical protein 0.0055 0.0433 0.5
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.0347 0.8647 0.8586
Toxoplasma gondii hypothetical protein 0.0055 0.0433 0.5
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.0347 0.8647 1
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0055 0.0433 0.0501
Brugia malayi leucyl aminopeptidase 0.0055 0.0433 0.0501
Loa Loa (eye worm) leucyl aminopeptidase 0.0055 0.0433 0.0501
Mycobacterium tuberculosis Conserved protein 0.0055 0.0433 0.5
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0055 0.0433 0.5
Trypanosoma cruzi glutaminyl cyclase, putative 0.0055 0.0433 0.5
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.0055 0.0433 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0055 0.0433 0.5
Trypanosoma cruzi glutaminyl cyclase, putative 0.0055 0.0433 0.5
Echinococcus multilocularis tumor protein p63 0.0395 1 1
Schistosoma mansoni Fxna peptidase (M28 family) 0.0055 0.0433 0.0501
Loa Loa (eye worm) MH2 domain-containing protein 0.014 0.2808 0.3247
Brugia malayi Peptidase family M28 containing protein 0.0347 0.8647 1
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.0347 0.8647 0.8586
Loa Loa (eye worm) hypothetical protein 0.0347 0.8647 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.0519 0.06
Schistosoma mansoni glutaminyl-peptide cyclotransferase-related 0.0055 0.0433 0.0501
Leishmania major glutaminyl cyclase, putative 0.0055 0.0433 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.0519 0.06
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.0519 0.06
Brugia malayi MH2 domain containing protein 0.014 0.2808 0.3247

Activities

Activity type Activity value Assay description Source Reference
IC20 (functional) = 8.3 uM Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay ChEMBL. 18950902
IC20 (functional) = 12.1 uM Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay ChEMBL. 18950902
IC50 (functional) = 28.1 uM Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay ChEMBL. 18950902
IC50 (functional) = 43.6 uM Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay ChEMBL. 18950902

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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