Detailed information for compound 1493325

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 265.285 | Formula: C12H11NO4S
  • H donors: 1 H acceptors: 2 LogP: 2.14 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)C=C1SC(=O)NC1=O
  • InChi: 1S/C12H11NO4S/c1-16-8-4-3-7(5-9(8)17-2)6-10-11(14)13-12(15)18-10/h3-6H,1-2H3,(H,13,14,15)
  • InChiKey: ARJGUVIAPHIKLE-UHFFFAOYSA-N  

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 nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0534 0.2935 0.8059
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0251 0.124 0.3405
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0098 0.0326 0.0336
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0529 0.2904 1
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0112 0.0408 0.1119
Schistosoma mansoni serine/threonine protein kinase 0.0385 0.2045 0.5614
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0112 0.0408 0.5
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0112 0.0408 0.5
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0529 0.2904 0.4248
Brugia malayi Matrixin family protein 0.1187 0.6836 1
Loa Loa (eye worm) hypothetical protein 0.0435 0.2338 0.3322
Brugia malayi Hemopexin family protein 0.0534 0.2935 0.4293
Brugia malayi Matrixin family protein 0.0435 0.2338 0.342
Echinococcus multilocularis geminin 0.039 0.2074 0.2074
Loa Loa (eye worm) matrixin family protein 0.1187 0.6836 1
Onchocerca volvulus 0.0435 0.2338 0.0616
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0385 0.2045 0.2886
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Echinococcus granulosus snurportin 1 0.0361 0.19 0.19
Onchocerca volvulus Matrix metalloproteinase homolog 0.0964 0.5501 0.7261
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0112 0.0408 0.0408
Schistosoma mansoni hypothetical protein 0.0361 0.19 0.5217
Echinococcus granulosus geminin 0.039 0.2074 0.2074
Loa Loa (eye worm) hypothetical protein 0.0653 0.3642 0.5258
Mycobacterium leprae PROBABLE HYDROLASE 0.0529 0.2904 0.5
Onchocerca volvulus Matrilysin homolog 0.1182 0.6805 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0361 0.19 0.2672
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0435 0.2338 0.3322
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0112 0.0408 0.0408
Brugia malayi Matrixin family protein 0.0435 0.2338 0.342
Onchocerca volvulus Matrilysin homolog 0.0435 0.2338 0.0616
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0385 0.2045 0.2991
Brugia malayi Matrixin family protein 0.0435 0.2338 0.342
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0098 0.0326 0.0326
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0112 0.0408 0.0408
Loa Loa (eye worm) matrix metalloproteinase 0.0435 0.2338 0.3322
Mycobacterium ulcerans hydrolase 0.0529 0.2904 0.5
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0098 0.0326 0.0477
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.01 0.0146
Onchocerca volvulus 0.0534 0.2935 0.187
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0385 0.2045 0.2886
Loa Loa (eye worm) matrixin family protein 0.0964 0.5501 0.8018
Brugia malayi RNA, U transporter 1 0.0096 0.0316 0.0462
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.1716 1 1
Brugia malayi Matrixin family protein 0.0435 0.2338 0.342
Echinococcus multilocularis snurportin 1 0.0361 0.19 0.19
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0385 0.2045 0.2045
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.01 0.0146
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0098 0.0326 0.0326
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0385 0.2045 0.2045
Brugia malayi Protein kinase domain containing protein 0.0385 0.2045 0.2991
Loa Loa (eye worm) hypothetical protein 0.0112 0.0408 0.0456
Loa Loa (eye worm) hypothetical protein 0.0529 0.2904 0.4162
Schistosoma mansoni hypothetical protein 0.039 0.2074 0.5694
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0112 0.0408 0.0408
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0653 0.3642 1
Schistosoma mansoni hypothetical protein 0.039 0.2074 0.5694

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 18.3564 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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