Detailed information for compound 1437106

Basic information

Technical information
  • TDR Targets ID: 1437106
  • Name: 2-(2,3-dihydro-1,4-benzodioxin-2-ylmethylsulf anyl)-4,6-dimethylpyrimidine
  • MW: 288.365 | Formula: C15H16N2O2S
  • H donors: 0 H acceptors: 2 LogP: 3.33 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(C)nc(n1)SCC1COc2c(O1)cccc2
  • InChi: 1S/C15H16N2O2S/c1-10-7-11(2)17-15(16-10)20-9-12-8-18-13-5-3-4-6-14(13)19-12/h3-7,12H,8-9H2,1-2H3
  • InChiKey: FAWUNXVXUNCSCN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(2,3-dihydro-1,4-benzodioxin-2-ylmethylsulfanyl)-4,6-dimethyl-pyrimidine
  • 2-(2,3-dihydro-1,4-benzodioxin-2-ylmethylthio)-4,6-dimethylpyrimidine
  • 2-(2,3-dihydro-1,4-benzodioxin-2-ylmethylthio)-4,6-dimethyl-pyrimidine
  • 2-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethylsulfanyl)-4,6-dimethyl-pyrimidine
  • BAS 01127615
  • CBMicro_036581
  • BIM-0036656.P001
  • DivK1c_005877
  • CDS1_004837
  • MLS000108675
  • SMR000104628

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
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 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
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1767 0.1767
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0256 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2639 0.2639
Brugia malayi TAR-binding protein 0.0076 0.2639 0.2639
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0256 1 1
Schistosoma mansoni hypothetical protein 0.0256 1 1
Schistosoma mansoni apoptosis regulator bax 0.0256 1 1
Loa Loa (eye worm) apoptosis regulator protein 0.0256 1 1
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0256 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2639 0.2639
Echinococcus granulosus tar DNA binding protein 0.0076 0.2639 0.2639
Schistosoma mansoni hypothetical protein 0.0256 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2639 0.2639
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1767 0.1767
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0256 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2639 0.2639
Brugia malayi RNA binding protein 0.0076 0.2639 0.2639
Loa Loa (eye worm) RNA binding protein 0.0076 0.2639 0.2639
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2639 0.2639
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1767 0.1767
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1767 0.1767
Onchocerca volvulus 0.0012 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2639 0.2639
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0256 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1767 0.1767
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1767 0.1767
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2639 0.2639
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1767 0.1767
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2639 0.2639
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1767 0.1767
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1767 0.1767
Loa Loa (eye worm) hypothetical protein 0.0256 1 1
Schistosoma mansoni hypothetical protein 0.0256 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2639 0.2639

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 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) 6.5733 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 7.0795 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.2753 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) 14.1254 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) 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 (binding) = 35.4813 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) 56.2341 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) 89.1251 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) 89.1251 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

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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