Detailed information for compound 1311704

Basic information

Technical information
  • TDR Targets ID: 1311704
  • Name: 2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-qui nazolin-4-one
  • MW: 302.371 | Formula: C14H10N2O2S2
  • H donors: 1 H acceptors: 4 LogP: 3.79 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cccs1)CSc1nc(O)c2c(n1)cccc2
  • InChi: 1S/C14H10N2O2S2/c17-11(12-6-3-7-19-12)8-20-14-15-10-5-2-1-4-9(10)13(18)16-14/h1-7H,8H2,(H,15,16,18)
  • InChiKey: DMHJZBXUVZFHKZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[2-oxo-2-(2-thienyl)ethyl]sulfanyl-1H-quinazolin-4-one
  • 2-[[2-oxo-2-(2-thienyl)ethyl]thio]-1H-quinazolin-4-one
  • 2-[[2-keto-2-(2-thienyl)ethyl]thio]-1H-quinazolin-4-one
  • 2-(2-oxo-2-thiophen-2-yl-ethyl)sulfanyl-1H-quinazolin-4-one
  • SMR000104824
  • ZINC04638612
  • 2-(4-Hydroxy-quinazolin-2-ylsulfanyl)-1-thiophen-2-yl-ethanone
  • BAS 01247576
  • MLS000108874

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 nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) 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
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans hypothetical protein 0.0511 1 0.5
Schistosoma mansoni hypothetical protein 0.0511 1 0.5
Giardia lamblia Transglutaminase/protease, putative 0.0511 1 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0511 1 0.5
Mycobacterium tuberculosis Hypothetical protein 0.0511 1 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0511 1 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0 0.5
Giardia lamblia Hypothetical protein 0.0511 1 0.5
Trichomonas vaginalis peptide N-glycanase, putative 0.0511 1 0.5
Mycobacterium ulcerans transglutaminase family protein 0.0511 1 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0 0.5
Echinococcus multilocularis Transglutaminase 0.0511 1 0.5
Mycobacterium tuberculosis Conserved protein 0.0511 1 0.5
Mycobacterium tuberculosis Long conserved protein 0.0511 1 0.5
Mycobacterium ulcerans putative transglutaminase-like protein 0.0511 1 0.5
Onchocerca volvulus 0.0511 1 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0511 1 0.5
Mycobacterium ulcerans hypothetical protein 0.0511 1 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0511 1 0.5
Echinococcus granulosus Transglutaminase 0.0511 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0522 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 2.3109 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) = 2.8184 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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