Detailed information for compound 1440140

Basic information

Technical information
  • TDR Targets ID: 1440140
  • Name: 3-amino-6-phenyl-2-prop-2-enylsulfanylthieno[ 3,2-e]pyrimidin-4-one
  • MW: 315.413 | Formula: C15H13N3OS2
  • H donors: 1 H acceptors: 1 LogP: 3.39 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCSc1nc2sc(cc2c(=O)n1N)c1ccccc1
  • InChi: 1S/C15H13N3OS2/c1-2-8-20-15-17-13-11(14(19)18(15)16)9-12(21-13)10-6-4-3-5-7-10/h2-7,9H,1,8,16H2
  • InChiKey: UDYJIEQTJRPTOM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-allylsulfanyl-3-amino-6-phenyl-thieno[3,2-e]pyrimidin-4-one
  • 2-(allylthio)-3-amino-6-phenyl-4-thieno[3,2-e]pyrimidinone
  • 2-(allylthio)-3-amino-6-phenyl-thieno[3,2-e]pyrimidin-4-one
  • 3-amino-6-phenyl-2-prop-2-enylsulfanyl-thieno[3,2-e]pyrimidin-4-one
  • MLS000544190
  • SMR000161312
  • AO-476/42169389
  • ZINC02181061
  • 2-(allylsulfanyl)-3-amino-6-phenylthieno[2,3-d]pyrimidin-4(3H)-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Equus caballus Ferritin light chain 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) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus thioredoxin glutathione reductase 0.01 0.5883 1
Onchocerca volvulus Huntingtin homolog 0.0148 1 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0057 0.2219 0.1609
Loa Loa (eye worm) hypothetical protein 0.0039 0.0727 0.0727
Plasmodium falciparum thioredoxin reductase 0.01 0.5883 1
Loa Loa (eye worm) hypothetical protein 0.0148 1 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0057 0.2219 0.5
Brugia malayi Thioredoxin reductase 0.01 0.5883 0.556
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0057 0.2219 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.01 0.5883 1
Treponema pallidum NADH oxidase 0.0057 0.2219 0.5
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0042 0.093 0.0219
Echinococcus multilocularis chromobox protein 1 0.007 0.3365 0.3379
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0057 0.2219 0.0364
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.208 0.208
Loa Loa (eye worm) heterochromatin protein 1 0.007 0.3365 0.3365
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0039 0.0727 0.0727
Trichomonas vaginalis chromobox protein, putative 0.007 0.3365 1
Echinococcus granulosus chromobox protein 1 0.007 0.3365 0.3379
Schistosoma mansoni chromobox protein 0.007 0.3365 0.3379
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0057 0.2219 0.0364
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0057 0.2219 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.01 0.5883 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0057 0.2219 0.5
Giardia lamblia NADH oxidase lateral transfer candidate 0.0057 0.2219 0.5
Brugia malayi glutathione reductase 0.01 0.5883 0.556
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0057 0.2219 0.5
Plasmodium falciparum glutathione reductase 0.01 0.5883 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0057 0.2219 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.01 0.5883 1
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0983 0.0969
Trypanosoma brucei trypanothione reductase 0.01 0.5883 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0057 0.2219 0.5
Plasmodium vivax thioredoxin reductase, putative 0.01 0.5883 1
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0983 0.0969
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0042 0.0983 0.0983
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0057 0.2219 0.0364
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.208 0.146
Onchocerca volvulus Huntingtin homolog 0.0148 1 1
Loa Loa (eye worm) thioredoxin reductase 0.01 0.5883 0.5883
Toxoplasma gondii thioredoxin reductase 0.01 0.5883 1
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0042 0.093 0.0219
Loa Loa (eye worm) hypothetical protein 0.0148 1 1
Leishmania major trypanothione reductase 0.01 0.5883 1
Schistosoma mansoni chromobox protein 0.007 0.3365 0.3379
Loa Loa (eye worm) glutathione reductase 0.01 0.5883 0.5883
Trichomonas vaginalis glutathione reductase, putative 0.0057 0.2219 0.5655
Echinococcus granulosus chromobox protein 1 0.007 0.3365 0.3379
Plasmodium vivax glutathione reductase, putative 0.01 0.5883 1
Trichomonas vaginalis chromobox protein, putative 0.007 0.3365 1
Trichomonas vaginalis mercuric reductase, putative 0.0057 0.2219 0.5655
Brugia malayi Heterochromatin protein 1 0.007 0.3365 0.2845
Echinococcus multilocularis chromobox protein 1 0.007 0.3365 0.3379

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 9.285 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) = 10 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 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 re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 32.6427 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 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) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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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