Detailed information for compound 1316665

Basic information

Technical information
  • TDR Targets ID: 1316665
  • Name: 8,9-dimethoxy-5-prop-2-enylsulfanyl-3H-imidaz o[1,2-c]quinazolin-2-one
  • MW: 317.363 | Formula: C15H15N3O3S
  • H donors: 0 H acceptors: 1 LogP: 2.07 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCSc1nc2cc(OC)c(cc2c2=NC(=O)Cn12)OC
  • InChi: 1S/C15H15N3O3S/c1-4-5-22-15-16-10-7-12(21-3)11(20-2)6-9(10)14-17-13(19)8-18(14)15/h4,6-7H,1,5,8H2,2-3H3
  • InChiKey: NNAOGXSGFDADPT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-allylsulfanyl-8,9-dimethoxy-3H-imidazo[1,2-c]quinazolin-2-one
  • 5-(allylthio)-8,9-dimethoxy-3H-imidazo[1,2-c]quinazolin-2-one
  • 5-(allylsulfanyl)-8,9-dimethoxyimidazo[1,2-c]quinazolin-2(3H)-one
  • MLS000720481
  • SMR000335992
  • 5R-0051

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens flap structure-specific endonuclease 1 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens sphingomyelin phosphodiesterase 1, acid lysosomal Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Schistosoma mansoni flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania mexicana flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Trichomonas vaginalis flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Babesia bovis XPG N-terminal domain and XPG I-region domain containing protein Get druggable targets OG5_127472 All targets in OG5_127472
Brugia malayi Flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium falciparum flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Plasmodium vivax flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma japonicum ko:K04799 flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Leishmania donovani flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Cryptosporidium hominis flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania major flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Theileria parva flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus multilocularis flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma congolense flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Cryptosporidium parvum flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania braziliensis flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium berghei flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128629 All targets in OG5_128629
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative Get druggable targets OG5_128629 All targets in OG5_128629
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative Get druggable targets OG5_128629 All targets in OG5_128629
Plasmodium knowlesi flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium yoelii flap endonuclease-1-related Get druggable targets OG5_127472 All targets in OG5_127472
Toxoplasma gondii flap structure-specific endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Giardia lamblia Flap structure-specific endonuclease Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma brucei gambiense flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Leishmania infantum flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus granulosus flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Entamoeba histolytica Flap nuclease, putative Get druggable targets OG5_127472 All targets in OG5_127472
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Neospora caninum flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Loa Loa (eye worm) flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
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 %
Trypanosoma brucei exonuclease, putative flap structure-specific endonuclease 1 380 aa 322 aa 24.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.1356 0.1356
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.5765 1
Brugia malayi Latrophilin receptor protein 2 0.0019 0.1356 0.2352
Schistosoma mansoni hypothetical protein 0.0019 0.1356 0.3641
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.5765 0.5765
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0031 0.2684 1
Trichomonas vaginalis flap endonuclease-1, putative 0.0031 0.2684 1
Schistosoma mansoni hypothetical protein 0.0041 0.3724 1
Echinococcus granulosus GPCR family 2 0.0019 0.1356 0.5051
Schistosoma mansoni flap endonuclease-1 0.0028 0.2361 0.6339
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.01 1 1
Schistosoma mansoni hypothetical protein 0.0019 0.1356 0.3641
Loa Loa (eye worm) hypothetical protein 0.01 1 1
Echinococcus granulosus flap endonuclease 1 0.0031 0.2684 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.1356 0.5051
Giardia lamblia Flap structure-specific endonuclease 0.0031 0.2684 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.3724 0.646
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0031 0.2684 1
Schistosoma mansoni hypothetical protein 0.0019 0.1356 0.3641
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.1356 0.2352
Schistosoma mansoni hypothetical protein 0.0019 0.1356 0.3641
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.1356 0.5051
Brugia malayi Flap endonuclease-1 0.0031 0.2684 0.4657
Echinococcus multilocularis GPCR, family 2 0.0019 0.1356 0.5051
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0031 0.2684 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.1356 0.1356
Echinococcus multilocularis flap endonuclease 1 0.0031 0.2684 1
Loa Loa (eye worm) hypothetical protein 0.006 0.5765 0.5765
Plasmodium falciparum flap endonuclease 1 0.0031 0.2684 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.1356 0.5051
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.1356 0.5051
Loa Loa (eye worm) hypothetical protein 0.0041 0.3724 0.3724
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0031 0.2684 1
Loa Loa (eye worm) flap endonuclease-1 0.0031 0.2684 0.2684
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.5765 1
Plasmodium vivax flap endonuclease 1, putative 0.0031 0.2684 1
Entamoeba histolytica Flap nuclease, putative 0.0031 0.2684 0.2684

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 79.37 um PUBCHEM_BIOASSAY: TR-FRET dose response biochemical High Throughput Screening assay for agonists of the steroid receptor coactivator 2 (SRC-2) recruitment by the peroxisome proliferator-activated receptor gamma (PPAR gamma): non-selective agonists. (Class of assay: confirmatory) [Related pubchem assays: 1297, 1032 ] ChEMBL. No reference
EC50 (functional) > 79.37 um PUBCHEM_BIOASSAY: TR-FRET dose response biochemical High Throughput Screening assay for agonists of the steroid receptor coactivator 3 (SRC-3) recruitment by the peroxisome proliferator-activated receptor gamma (PPAR gamma): non-selective agonists. (Class of assay: confirmatory) [Related pubchem assays: 1301 (Confirmation screen.), 1048 (Primary screen.)] ChEMBL. No reference
EC50 (binding) > 79.37 uM PUBCHEM_BIOASSAY: TR-FRET dose response biochemical High Throughput Screening assay for agonists of the steroid receptor coactivator 1 (SRC-1) recruitment by the peroxisome proliferator-activated receptor gamma (PPAR gamma): non-selective agonists. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1300, AID1808, AID504735, AID631] ChEMBL. No reference
Potency (functional) 0.0033 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) 2.2387 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 Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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