Detailed information for compound 739836

Basic information

Technical information
  • TDR Targets ID: 739836
  • Name: N-(2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-et hyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfany l]acetamide
  • MW: 397.451 | Formula: C19H19N5O3S
  • H donors: 1 H acceptors: 4 LogP: 1.78 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1c1ccncc1
  • InChi: 1S/C19H19N5O3S/c1-2-24-18(13-5-7-20-8-6-13)22-23-19(24)28-12-17(25)21-14-3-4-15-16(11-14)27-10-9-26-15/h3-8,11H,2,9-10,12H2,1H3,(H,21,25)
  • InChiKey: RMSBIMWEEIKOOX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[4-ethyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
  • N-(2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[4-ethyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]acetamide
  • N-(2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanamide
  • CBKinase1_008917
  • BAS 04024696
  • CBKinase1_021317
  • ZINC00779256
  • ST5081088

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus Dual oxidase homolog 0.2973 1 1
Onchocerca volvulus 0.0286 0.0881 0.0881
Plasmodium falciparum centrin-4 0.0027 0 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0032 0.0532
Trypanosoma brucei ferric reductase transmembrane protein, putative 0.2213 0.7423 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0032 0.0099
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0032 0.0099
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0032 1
Trypanosoma cruzi ferric reductase transmembrane protein, putative 0.2213 0.7423 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.0604 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.3234 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0032 0.0032
Brugia malayi Pre-SET motif family protein 0.0036 0.0032 0.0032
Trichomonas vaginalis set domain proteins, putative 0.0286 0.0881 1
Brugia malayi Pre-SET motif family protein 0.0251 0.0763 0.0763
Onchocerca volvulus 0.0036 0.0032 0.0032
Brugia malayi Cytochrome P450 family protein 0.0057 0.0103 0.0103
Entamoeba histolytica hypothetical protein 0.0632 0.2055 1
Echinococcus granulosus geminin 0.0205 0.0604 1
Treponema pallidum hypothetical protein 0.0632 0.2055 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.0763 0.0763
Plasmodium vivax SET domain protein, putative 0.0036 0.0032 0.5
Echinococcus multilocularis geminin 0.0205 0.0604 0.1869
Schistosoma mansoni hypothetical protein 0.0205 0.0604 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0028 0.0458
Loa Loa (eye worm) cytochrome P450 family protein 0.0057 0.0103 0.0103
Loa Loa (eye worm) blistered cuticle protein 3 0.2973 1 1
Loa Loa (eye worm) hypothetical protein 0.0759 0.2487 0.2487
Trypanosoma cruzi ferric reductase transmembrane protein, putative 0.2213 0.7423 0.5
Leishmania major ferric reductase, putative 0.2213 0.7423 0.5
Giardia lamblia Programmed cell death protein-like protein 0.0027 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8913 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1 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) 4.1078 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) 4.1095 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) 26.8545 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 29.081 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 (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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