Detailed information for compound 1499103

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 296.34 | Formula: C17H12O3S
  • H donors: 1 H acceptors: 2 LogP: 2.83 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCC#Cc1ccc2c(c1)c(=O)cc(o2)c1cscc1
  • InChi: 1S/C17H12O3S/c18-7-2-1-3-12-4-5-16-14(9-12)15(19)10-17(20-16)13-6-8-21-11-13/h4-6,8-11,18H,2,7H2
  • InChiKey: OECJFPKIGVUDKW-UHFFFAOYSA-N  


Substructure search Similarity search

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 SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
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
Toxoplasma gondii apocytochrome b, putative 0.0379 0.3805 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.052 0.1366
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0095 0.025
Wolbachia endosymbiont of Brugia malayi cytochrome b subunit of the bc complex 0.0379 0.3805 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0095 0.0095
Schistosoma mansoni hypothetical protein 0.0041 0.0323 0.0849
Schistosoma mansoni hypothetical protein 0.0019 0.0095 0.025
Schistosoma mansoni cytochrome b 0.0379 0.3805 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0095 0.025
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1386 0.3642
Loa Loa (eye worm) hypothetical protein 0.0019 0.0095 0.025
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0095 0.025
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0095 0.0095
Echinococcus granulosus GPCR family 2 0.0019 0.0095 0.025
Toxoplasma gondii cytochrome b 0.0379 0.3805 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.052 0.1366
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0095 0.025
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.052 0.1366
Schistosoma mansoni cytochrome b 0.0379 0.3805 1
Schistosoma mansoni hypothetical protein 0.0019 0.0095 0.025
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0323 0.0849
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0095 0.025
Brugia malayi MH2 domain containing protein 0.0144 0.1386 0.3642
Plasmodium falciparum cytochrome b 0.0379 0.3805 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1386 0.3642
Echinococcus granulosus cytochrome B 0.0379 0.3805 1
Loa Loa (eye worm) cytochrome b 0.0379 0.3805 1
Schistosoma mansoni hypothetical protein 0.0019 0.0095 0.025
Loa Loa (eye worm) hypothetical protein 0.0041 0.0323 0.0849
Echinococcus multilocularis GPCR, family 2 0.0019 0.0095 0.0095
Plasmodium vivax cytochrome b 0.0379 0.3805 0.5
Brugia malayi cytochrome b 0.0379 0.3805 1
Schistosoma mansoni hypothetical protein 0.0019 0.0095 0.025
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.052 0.1366

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.4668 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 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) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3489 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 25.9185 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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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