Detailed information for compound 1446072

Basic information

Technical information
  • TDR Targets ID: 1446072
  • Name: ethyl 4-methyl-6-[2-[(6-methyl-1,3-benzothiaz ol-2-yl)amino]-2-oxoethyl]sulfanyl-2-oxo-3H-p yrimidine-5-carboxylate
  • MW: 418.49 | Formula: C18H18N4O4S2
  • H donors: 2 H acceptors: 4 LogP: 3.08 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1c(SCC(=O)Nc2sc3c(n2)ccc(c3)C)nc(=O)[nH]c1C
  • InChi: 1S/C18H18N4O4S2/c1-4-26-16(24)14-10(3)19-17(25)22-15(14)27-8-13(23)21-18-20-11-6-5-9(2)7-12(11)28-18/h5-7H,4,8H2,1-3H3,(H,19,22,25)(H,20,21,23)
  • InChiKey: RKYGPHONLMOTJH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 4-methyl-6-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-ethyl]sulfanyl-2-oxo-3H-pyrimidine-5-carboxylate
  • 4-methyl-6-[[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]thio]-2-oxo-3H-pyrimidine-5-carboxylic acid ethyl ester
  • 2-keto-4-[[2-keto-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl]thio]-6-methyl-1H-pyrimidine-5-carboxylic acid ethyl ester
  • G857-0862
  • NCGC00137289-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans ATPase 0.0914 0.5473 1
Brugia malayi vesicle-fusing ATPase 0.0896 0.5338 1
Mycobacterium tuberculosis Putative conserved ATPase 0.0914 0.5473 1
Plasmodium falciparum cell division cycle protein 48 homologue, putative 0.1449 0.942 0.5
Leishmania major Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog 0.1449 0.942 1
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.1449 0.942 1
Loa Loa (eye worm) hypothetical protein 0.0896 0.5338 1
Schistosoma mansoni cell division control protein 48 aaa family protein 0.1527 1 1
Schistosoma mansoni cell division control protein 48 aaa family protein 0.1449 0.942 0.9122
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.1527 1 1
Entamoeba histolytica cdc48-like protein, putative 0.1449 0.942 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.1418 0.1505
Trichomonas vaginalis spermatogenesis associated factor, putative 0.1527 1 1
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.4877 0.2252
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.1418 0.1505
Loa Loa (eye worm) vesicle-fusing ATPase 0.0896 0.5338 1
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog 0.1527 1 0.5
Trypanosoma brucei Valosin-containing protein 0.1449 0.942 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.1418 0.1505
Toxoplasma gondii cell division protein CDC48AP 0.0914 0.5473 0.0000097958
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.4877 0.2252
Trypanosoma cruzi Valosin-containing protein, putative 0.1449 0.942 1
Brugia malayi valosin containing protein 0.0896 0.5338 1
Toxoplasma gondii cell division protein CDC48CY 0.1527 1 1
Giardia lamblia AAA family ATPase 0.0914 0.5473 0.5
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative 0.1449 0.942 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.1418 0.1505

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 0.7079 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 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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