Detailed information for compound 1448949

Basic information

Technical information
  • TDR Targets ID: 1448949
  • Name: 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)s ulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamid e
  • MW: 456.541 | Formula: C20H20N6O3S2
  • H donors: 1 H acceptors: 5 LogP: 2.64 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1c(SCC(=O)Nc2scc(n2)c2ccccc2)nc2c1c(=O)n(c(=O)n2C)C
  • InChi: 1S/C20H20N6O3S2/c1-4-26-15-16(24(2)20(29)25(3)17(15)28)23-19(26)31-11-14(27)22-18-21-13(10-30-18)12-8-6-5-7-9-12/h5-10H,4,11H2,1-3H3,(H,21,22,27)
  • InChiKey: YUAPYZYBLOUCOT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(7-ethyl-1,3-dimethyl-2,6-dioxo-purin-8-yl)sulfanyl-N-(4-phenylthiazol-2-yl)acetamide
  • 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-8-purinyl)thio]-N-(4-phenyl-2-thiazolyl)acetamide
  • 2-[(7-ethyl-2,6-diketo-1,3-dimethyl-purin-8-yl)thio]-N-(4-phenylthiazol-2-yl)acetamide
  • 2-(7-ethyl-1,3-dimethyl-2,6-dioxo-purin-8-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)ethanamide
  • ASN 04426509
  • 2-(7-Ethyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl)-N-(4-phenyl-thiazol-2-yl)-acetamide
  • MLS000561765
  • SMR000172797
  • Oprea1_070986
  • Oprea1_161637

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Toxoplasma gondii DNA repair protein rad10 subfamily protein 0.0072 0.6367 0.5261
Loa Loa (eye worm) meiotic recombination protein DMC1/LIM15 0.0034 0.2335 0.2335
Trypanosoma cruzi meiotic recombination protein DMC1, putative 0.0106 1 0.5
Mycobacterium tuberculosis Probable holliday junction DNA helicase RuvA 0.0072 0.6367 0.5
Plasmodium falciparum meiotic recombination protein DMC1, putative 0.0034 0.2335 0.5
Trypanosoma cruzi DNA repair protein RAD51, putative 0.0106 1 0.5
Plasmodium falciparum DNA repair protein RAD51 0.0034 0.2335 0.5
Echinococcus multilocularis dna repair protein rad51 1 0.0106 1 1
Giardia lamblia hypothetical protein 0.0072 0.6367 1
Echinococcus granulosus DNA excision repair protein ERCC 1 0.0072 0.6367 0.6367
Trypanosoma brucei meiotic recombination protein DMC1, putative 0.0034 0.2335 0.5
Chlamydia trachomatis Holliday junction ATP-dependent DNA helicase RuvA 0.0072 0.6367 0.5
Echinococcus granulosus dna repair protein rad51 1 0.0106 1 1
Wolbachia endosymbiont of Brugia malayi Holliday junction DNA helicase RuvA 0.0072 0.6367 0.5
Toxoplasma gondii meiotic recombination protein DMC1 family protein 0.0106 1 1
Giardia lamblia DNA helicase 0.0072 0.6367 1
Schistosoma mansoni DNA repair protein RAD51 0.0106 1 1
Onchocerca volvulus Meiotic recombination protein DMC1\/LIM15 homolog 0.0034 0.2335 1
Entamoeba histolytica DNA repair protein RAD51, putative 0.0106 1 1
Echinococcus multilocularis DNA excision repair protein ERCC 1 0.0072 0.6367 0.6367
Trypanosoma brucei DNA repair protein RAD51 0.0034 0.2335 0.5
Trichomonas vaginalis meiosis-specific recA homolog Dmc1 0.0106 1 1
Mycobacterium leprae Probable Holliday junction DNA helicase component RuvA 0.0072 0.6367 0.5
Mycobacterium ulcerans Holliday junction DNA helicase RuvA 0.0072 0.6367 0.5
Plasmodium vivax DNA repair protein RAD51, putative 0.0034 0.2335 0.5
Wolbachia endosymbiont of Brugia malayi transcription elongation factor NusA 0.0072 0.6367 0.5
Chlamydia trachomatis excinuclease ABC subunit C 0.0072 0.6367 0.5
Chlamydia trachomatis DNA ligase 0.0072 0.6367 0.5
Trypanosoma cruzi meiotic recombination protein DMC1, putative 0.0106 1 0.5
Trypanosoma cruzi DNA repair protein RAD51, putative 0.0106 1 0.5
Leishmania major RAD51/dmc1 protein 0.0106 1 1
Mycobacterium ulcerans excinuclease ABC subunit C 0.0072 0.6367 0.5
Schistosoma mansoni excision repair cross-complementing 1 ercc1 0.0072 0.6367 0.6367
Treponema pallidum Holliday junction DNA helicase (ruvA) 0.0072 0.6367 0.5
Brugia malayi Meiotic recombination protein DMC1/LIM15 homolog, putative 0.0034 0.2335 0.2335
Plasmodium vivax meiotic recombination protein DMC1, putative 0.0034 0.2335 0.5
Loa Loa (eye worm) rad51 0.0106 1 1
Chlamydia trachomatis exodeoxyribonuclease V subunit alpha 0.0072 0.6367 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (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) 25.929 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

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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