Detailed information for compound 1588068

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 343.398 | Formula: C21H13NO2S
  • H donors: 1 H acceptors: 1 LogP: 4.62 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1cccc(c1)C#Cc1ccc2c(c1)C(=O)/C(=C/c1cscc1)/O2
  • InChi: 1S/C21H13NO2S/c22-17-3-1-2-14(10-17)4-5-15-6-7-19-18(11-15)21(23)20(24-19)12-16-8-9-25-13-16/h1-3,6-13H,22H2/b20-12-
  • InChiKey: LYJPTGXLXCADJD-NDENLUEZSA-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 glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor 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
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
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
Loa Loa (eye worm) hypothetical protein 0.0041 0.0298 0.0298
Entamoeba histolytica replication factor A protein 1, putative 0.0327 0.4154 1
Echinococcus granulosus lysyl tRNA synthetase 0.0037 0.0249 0.0249
Echinococcus multilocularis asparaginyl tRNA synthetase, cytoplasmic 0.0037 0.0249 0.0249
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0723 0.9494 0.9481
Mycobacterium ulcerans lysyl-tRNA synthetase 0.0037 0.0249 0.5
Brugia malayi Asparaginyl-tRNA synthetase, cytoplasmic 0.0037 0.0249 0.0249
Echinococcus granulosus geminin 0.0205 0.2505 0.2505
Echinococcus multilocularis lysyl tRNA synthetase 0.0037 0.0249 0.0249
Mycobacterium ulcerans aspartyl-tRNA synthetase 0.0037 0.0249 0.5
Schistosoma mansoni lysyl-tRNA synthetase 0.0037 0.0249 0.0249
Schistosoma mansoni hypothetical protein 0.0037 0.0249 0.0249
Chlamydia trachomatis lysine--tRNA ligase 0.0037 0.0249 0.5
Schistosoma mansoni aspartyl-tRNA synthetase 0.0037 0.0249 0.0249
Echinococcus granulosus asparaginyl tRNA synthetase, cytoplasmic 0.0037 0.0249 0.0249
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.076 1 1
Brugia malayi BRCA2 repeat family protein 0.0153 0.1814 0.1814
Echinococcus granulosus aspartyl tRNA synthetase cytoplasmic 0.0037 0.0249 0.0249
Loa Loa (eye worm) hypothetical protein 0.006 0.0555 0.0555
Entamoeba histolytica replication factor A, putative 0.0074 0.0737 0.1251
Schistosoma mansoni hypothetical protein 0.0205 0.2505 0.2505
Echinococcus multilocularis aspartyl tRNA synthetase, cytoplasmic 0.0037 0.0249 0.0249
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0555 0.0555
Toxoplasma gondii hypothetical protein 0.008 0.082 0.1296
Plasmodium vivax replication protein A1, large subunit, putative 0.0364 0.4659 1
Schistosoma mansoni aspartyl-tRNA synthetase 0.0037 0.0249 0.0249
Plasmodium falciparum replication protein A1, large subunit 0.0364 0.4659 1
Brugia malayi Aspartyl-tRNA synthetase 0.0037 0.0249 0.0249
Schistosoma mansoni aspartyl-tRNA synthetase 0.0037 0.0249 0.0249
Schistosoma mansoni hypothetical protein 0.0205 0.2505 0.2505
Schistosoma mansoni hypothetical protein 0.0041 0.0298 0.0298
Loa Loa (eye worm) 63kd antigen 0.0037 0.0249 0.0249
Toxoplasma gondii replication factor-a protein 1 (rpa1) subfamily protein 0.0364 0.4659 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0555 0.0555
Wolbachia endosymbiont of Brugia malayi aspartyl-tRNA synthetase 0.0037 0.0249 0.5
Chlamydia trachomatis aspartate--tRNA(Asp/Asn) ligase 0.0037 0.0249 0.5
Echinococcus multilocularis asparaginyl tRNA synthetase 0.0037 0.0249 0.0249
Mycobacterium leprae Possible lysyl-tRNA synthetase 2 LysX 0.0037 0.0249 0.5
Mycobacterium ulcerans lysyl-tRNA synthetase 0.0037 0.0249 0.5
Echinococcus multilocularis asparaginyl tRNA synthetase, cytoplasmic 0.0037 0.0249 0.0249
Toxoplasma gondii OB-fold nucleic acid binding domain-containing protein 0.0191 0.232 0.4697
Loa Loa (eye worm) BRCA2 repeat family protein 0.0153 0.1814 0.1814
Schistosoma mansoni aspartyl-tRNA synthetase 0.0037 0.0249 0.0249
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0555 0.0555
Trypanosoma brucei Replication factor A protein 1 0.0364 0.4659 1
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0364 0.4659 0.4523
Schistosoma mansoni aspartyl-tRNA synthetase 0.0037 0.0249 0.0249
Leishmania major replication factor A, 51kDa subunit, putative 0.0364 0.4659 1
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.076 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0298 0.0298
Loa Loa (eye worm) replication factor A 73 kDa subunit 0.076 1 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0249 0.0249
Echinococcus multilocularis geminin 0.0205 0.2505 0.2505
Treponema pallidum asparaginyl-tRNA synthetase 0.0037 0.0249 0.5
Loa Loa (eye worm) hypothetical protein 0.0074 0.0737 0.0737
Schistosoma mansoni aspartyl-tRNA synthetase 0.0037 0.0249 0.0249
Schistosoma mansoni aspartyl-tRNA synthetase 0.0037 0.0249 0.0249
Schistosoma mansoni lysyl-tRNA synthetase 0.0037 0.0249 0.0249
Loa Loa (eye worm) aspartyl-tRNA synthetase 0.0037 0.0249 0.0249
Mycobacterium tuberculosis Probable DNA polymerase III (alpha chain) DnaE1 (DNA nucleotidyltransferase) 0.0037 0.0249 0.5
Brugia malayi lysyl-tRNA synthetase 0.0037 0.0249 0.0249
Schistosoma mansoni replication factor A 1 rfa1 0.076 1 1
Echinococcus granulosus asparaginyl tRNA synthetase cytoplasmic 0.0037 0.0249 0.0249
Schistosoma mansoni aspartyl-tRNA synthetase 0.0037 0.0249 0.0249
Giardia lamblia Hypothetical protein 0.0111 0.1243 1
Echinococcus multilocularis replication protein A 70 kDa DNA binding 0.076 1 1
Schistosoma mansoni aspartyl-tRNA synthetase 0.0037 0.0249 0.0249
Onchocerca volvulus Putative replication factor A 73 kDa subunit 0.068 0.8923 1
Echinococcus granulosus replication protein A 70 kDa DNA binding 0.076 1 1
Mycobacterium leprae PROBABLE DNA POLYMERASE III (ALPHA CHAIN) DNAE1 (DNA NUCLEOTIDYLTRANSFERASE) 0.0037 0.0249 0.5
Mycobacterium tuberculosis Probable DNA polymerase III (alpha chain) DnaE2 (DNA nucleotidyltransferase) 0.0037 0.0249 0.5
Treponema pallidum aspartyl-tRNA synthetase 0.0037 0.0249 0.5
Trypanosoma cruzi Replication factor A protein 1 0.0364 0.4659 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.1095 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference

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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