Detailed information for compound 1343090

Basic information

Technical information
  • TDR Targets ID: 1343090
  • Name: 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)- N-[2-(phenylmethylsulfanyl)ethyl]butanamide
  • MW: 413.556 | Formula: C21H23N3O2S2
  • H donors: 2 H acceptors: 2 LogP: 2.98 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CCCn1c(=S)[nH]c2c(c1=O)cccc2)NCCSCc1ccccc1
  • InChi: 1S/C21H23N3O2S2/c25-19(22-12-14-28-15-16-7-2-1-3-8-16)11-6-13-24-20(26)17-9-4-5-10-18(17)23-21(24)27/h1-5,7-10H,6,11-15H2,(H,22,25)(H,23,27)
  • InChiKey: GTAXXQNOGWRKIL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(4-oxo-2-thioxo-1H-quinazolin-3-yl)-N-[2-(phenylmethylsulfanyl)ethyl]butanamide
  • 4-(4-oxo-2-thioxo-1H-quinazolin-3-yl)-N-[2-(phenylmethylthio)ethyl]butanamide
  • N-[2-(benzylthio)ethyl]-4-(4-keto-2-thioxo-1H-quinazolin-3-yl)butyramide
  • SMR000310685
  • MLS000621758
  • N-[2-(benzylthio)ethyl]-4-(4-oxo-2-thioxo-1,4-dihydroquinazolin-3(2H)-yl)butanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma 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
Loa Loa (eye worm) hypothetical protein 0.013 0.1888 0.1888
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0358 1 1
Brugia malayi Protein kinase domain containing protein 0.0139 0.2201 0.2201
Echinococcus granulosus enteropeptidase 0.0118 0.1439 0.6536
Echinococcus granulosus laminin 0.013 0.1888 0.8577
Loa Loa (eye worm) hypothetical protein 0.013 0.1888 0.1888
Echinococcus multilocularis glycoprotein Antigen 5 0.0118 0.1439 0.6536
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.013 0.1888 0.1888
Brugia malayi Fibulin-1 precursor 0.013 0.1888 0.1888
Loa Loa (eye worm) hypothetical protein 0.0358 1 1
Onchocerca volvulus 0.0139 0.2201 0.2201
Schistosoma mansoni lipoxygenase 0.0082 0.0183 0.0183
Echinococcus granulosus tissue type plasminogen activator 0.0139 0.2201 1
Echinococcus multilocularis caspase 2 0.0085 0.0289 0.1312
Echinococcus multilocularis tissue type plasminogen activator 0.0139 0.2201 1
Brugia malayi Kringle domain containing protein 0.0139 0.2201 0.2201
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0117 0.1407 0.6393
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0117 0.1407 0.6393
Loa Loa (eye worm) hypothetical protein 0.013 0.1888 0.1888
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0118 0.1439 0.1439
Echinococcus granulosus caspase 2 0.0085 0.0289 0.1312
Echinococcus granulosus caspase 0.0117 0.1407 0.6393
Echinococcus multilocularis enteropeptidase 0.0118 0.1439 0.6536
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.013 0.1888 0.1888
Plasmodium falciparum cysteine repeat modular protein 1 0.0139 0.2201 0.5
Schistosoma mansoni egf-like domain protein 0.013 0.1888 0.1888
Loa Loa (eye worm) hypothetical protein 0.013 0.1888 0.1888
Trypanosoma cruzi hypothetical protein, conserved 0.0139 0.2201 0.5
Mycobacterium ulcerans hypothetical protein 0.0077 0 0.5
Onchocerca volvulus Arrow homolog 0.013 0.1888 0.1888
Schistosoma mansoni hypothetical protein 0.0139 0.2201 0.2201
Loa Loa (eye worm) hypothetical protein 0.0139 0.2201 0.2201
Schistosoma mansoni caspase-3 (C14 family) 0.0117 0.1407 0.1407
Echinococcus multilocularis Tolloid protein 1 0.013 0.1888 0.8577
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0358 1 1
Echinococcus granulosus glycoprotein Antigen 5 0.0118 0.1439 0.6536
Echinococcus granulosus Tolloid protein 1 0.013 0.1888 0.8577
Onchocerca volvulus 0.0358 1 1
Loa Loa (eye worm) hypothetical protein 0.0358 1 1
Toxoplasma gondii PAN domain-containing protein 0.0329 0.896 1
Brugia malayi Calcium binding EGF domain containing protein 0.013 0.1888 0.1888
Echinococcus granulosus Mastin 0.0118 0.1439 0.6536
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0118 0.1442 0.6551
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.013 0.1888 0.1888
Toxoplasma gondii PAN domain-containing protein 0.0329 0.896 1
Echinococcus multilocularis Mastin 0.0118 0.1439 0.6536
Echinococcus multilocularis fibrillin 1 0.013 0.1888 0.8577
Echinococcus multilocularis caspase 0.0117 0.1407 0.6393
Loa Loa (eye worm) TK/ROR protein kinase 0.0139 0.2201 0.2201
Brugia malayi Cell death protein 3 precursor 0.0085 0.0289 0.0289
Toxoplasma gondii kringle domain-containing protein 0.0139 0.2201 0.0443
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0139 0.2201 0.5
Onchocerca volvulus Cell death protein 3 homolog 0.0085 0.0289 0.0289
Schistosoma mansoni caspase-7 (C14 family) 0.0117 0.1407 0.1407
Schistosoma mansoni caspase-7 (C14 family) 0.0085 0.0289 0.0289
Loa Loa (eye worm) bone morphogenetic protein 1b 0.013 0.1888 0.1888
Leishmania major hypothetical protein, conserved 0.0139 0.2201 0.5
Loa Loa (eye worm) hypothetical protein 0.013 0.1888 0.1888
Schistosoma mansoni lipoxygenase 0.0118 0.1442 0.1442
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0118 0.1442 0.6551
Onchocerca volvulus 0.0281 0.7258 0.7258
Loa Loa (eye worm) hypothetical protein 0.0085 0.0289 0.0289
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.013 0.1888 0.1888
Echinococcus multilocularis laminin 0.013 0.1888 0.8577

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.5119 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 for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 141.2538 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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