Detailed information for compound 780817

Basic information

Technical information
  • TDR Targets ID: 780817
  • Name: N,N-diethyl-N'-(4-oxoquinazolin-3-yl)-1-prop- 2-enylsulfanylmethanimidamide
  • MW: 316.421 | Formula: C16H20N4OS
  • H donors: 0 H acceptors: 1 LogP: 3.18 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCS/C(=N\n1cnc2c(c1=O)cccc2)/N(CC)CC
  • InChi: 1S/C16H20N4OS/c1-4-11-22-16(19(5-2)6-3)18-20-12-17-14-10-8-7-9-13(14)15(20)21/h4,7-10,12H,1,5-6,11H2,2-3H3/b18-16-
  • InChiKey: JDUDSVPSWMPJND-VLGSPTGOSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-allylsulfanyl-N,N-diethyl-N'-(4-oxoquinazolin-3-yl)formamidine
  • 1-(allylthio)-N,N-diethyl-N'-(4-oxo-3-quinazolinyl)formamidine
  • 1-(allylthio)-N,N-diethyl-N'-(4-ketoquinazolin-3-yl)formamidine
  • N,N-diethyl-N'-(4-oxoquinazolin-3-yl)-1-prop-2-enylsulfanyl-methanimidamide
  • MLS000519490
  • SMR000129909
  • A1925/0080970

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens Rap guanine nucleotide exchange factor (GEF) 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi N-terminal motif family protein Get druggable targets OG5_131726 All targets in OG5_131726
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131726 All targets in OG5_131726
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog Get druggable targets OG5_131726 All targets in OG5_131726
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0464 0.2967 0.3071
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1017 0.6776 0.5788
Plasmodium falciparum carbonic anhydrase 0.0464 0.2967 1
Mycobacterium ulcerans transferase 0.0066 0.0237 0.0237
Plasmodium vivax sulfate transporter, putative 0.0032 0 0.5
Mycobacterium ulcerans hypothetical protein 0.004 0.0053 0.0053
Echinococcus multilocularis carbonic anhydrase II 0.1017 0.6776 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0464 0.2967 0.3071
Entamoeba histolytica carbonic anhydrase, putative 0.1421 0.9547 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0464 0.2967 0.2973
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0464 0.2967 0.3071
Loa Loa (eye worm) carbonic anhydrase 3 0.1017 0.6776 0.9681
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0053 0.0078
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.0069 0.0255 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1017 0.6776 1
Loa Loa (eye worm) hypothetical protein 0.0464 0.2967 0.2973
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1017 0.6776 1
Leishmania major carbonic anhydrase-like protein 0.1017 0.6776 0.7081
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0218 0.1279 1
Echinococcus granulosus carbonic anhydrase 0.0464 0.2967 0.4159
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0053 0.0078
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0231 0.1372 0.2097
Trichomonas vaginalis conserved hypothetical protein 0.1487 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0464 0.2967 0.3071
Echinococcus granulosus carbonic anhydrase 0.0464 0.2967 0.4159
Chlamydia trachomatis sulfate transporter 0.0032 0 0.5
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0763 0.5029 0.7912
Mycobacterium leprae Probable transmembrane transport protein 0.0231 0.1372 0.1219
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1421 0.9547 1
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0889 0.589 0.928
Entamoeba histolytica ankyrin, putative 0.0069 0.0255 0.0213
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.0955 0.6343 1
Onchocerca volvulus 0.02 0.1158 0.8839
Toxoplasma gondii hypothetical protein 0.0464 0.2967 1
Entamoeba histolytica acetyltransferase, putative 0.0069 0.0255 0.0213
Leishmania major carbonic anhydrase family protein, putative 0.1421 0.9547 1
Echinococcus granulosus carbonic anhydrase 0.0464 0.2967 0.4159
Echinococcus granulosus carbonic anhydrase II 0.1017 0.6776 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0881 0.5839 0.7542
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0069 0.0255 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1017 0.6776 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0464 0.2967 0.3071
Mycobacterium tuberculosis Probable serine acetyltransferase CysE (sat) 0.0069 0.0255 0.0322
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1017 0.6776 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1017 0.6776 0.9681
Trypanosoma brucei hypothetical protein, conserved 0.004 0.0053 0.0078
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1017 0.6776 0.5788
Trypanosoma brucei carbonic anhydrase-like protein 0.1017 0.6776 1
Onchocerca volvulus Putative sulfate transporter 0.02 0.1158 0.8839
Loa Loa (eye worm) hypothetical protein 0.0464 0.2967 0.2973
Trichomonas vaginalis conserved hypothetical protein 0.1487 1 1
Loa Loa (eye worm) hypothetical protein 0.1044 0.6957 1
Mycobacterium ulcerans carbonic anhydrase 0.1421 0.9547 0.9547
Schistosoma mansoni carbonic anhydrase 0.1421 0.9547 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 4 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 39.8107 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (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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