Detailed information for compound 1445153

Basic information

Technical information
  • TDR Targets ID: 1445153
  • Name: 3,4,5-trimethoxy-N-[2-[2-(2-methylphenyl)-[1, 3]thiazolo[2,3-e][1,2,4]triazol-6-yl]ethyl]be nzamide
  • MW: 452.526 | Formula: C23H24N4O4S
  • H donors: 1 H acceptors: 3 LogP: 4.06 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1OC)OC)C(=O)NCCc1csc2n1nc(n2)c1ccccc1C
  • InChi: 1S/C23H24N4O4S/c1-14-7-5-6-8-17(14)21-25-23-27(26-21)16(13-32-23)9-10-24-22(28)15-11-18(29-2)20(31-4)19(12-15)30-3/h5-8,11-13H,9-10H2,1-4H3,(H,24,28)
  • InChiKey: MNPZGUZETFOTJT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3,4,5-trimethoxy-N-[2-[2-(2-methylphenyl)thiazolo[2,3-e][1,2,4]triazol-6-yl]ethyl]benzamide
  • 3,4,5-trimethoxy-N-[2-[2-(2-methylphenyl)-6-thiazolo[2,3-e][1,2,4]triazolyl]ethyl]benzamide
  • G574-0089
  • NCGC00131914-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus histone lysine methyltransferase setb 0.0028 0.0372 0.0489
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0035 0.048 0.0001
Loa Loa (eye worm) hypothetical protein 0.0035 0.048 0.0112
Loa Loa (eye worm) inositol-1 0.0035 0.0479 0.0111
Echinococcus granulosus ubiquitin specific protease 41 0.0035 0.048 0.0672
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0028 0.0372 0.0623
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0035 0.048 0.0672
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0035 0.0479 1
Loa Loa (eye worm) hypothetical protein 0.0323 0.5073 0.4882
Schistosoma mansoni inositol monophosphatase 0.0035 0.0479 0.0802
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0035 0.048 0.0001
Schistosoma mansoni ferritin 0.001 0.0084 0.0141
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0168 0.26 0.2314
Brugia malayi Inositol-1 0.0035 0.0479 0.0111
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0035 0.048 0.0001
Schistosoma mansoni vesicular acetylcholine transporter 0.038 0.5973 1
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0035 0.048 0.0112
Loa Loa (eye worm) hypothetical protein 0.0168 0.26 0.2314
Schistosoma mansoni ferritin 0.001 0.0084 0.0141
Trichomonas vaginalis conserved hypothetical protein 0.0164 0.2527 0.5745
Echinococcus multilocularis vesicular acetylcholine transporter 0.038 0.5973 1
Schistosoma mansoni inositol monophosphatase 0.0035 0.0479 0.0802
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.038 0.5973 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0277 0.4336 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0035 0.0479 1
Treponema pallidum fructose-bisphosphate aldolase 0.0277 0.4336 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0277 0.4336 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0197 0.3065 0.2797
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0035 0.048 0.0672
Echinococcus granulosus inositol monophosphatase 1 0.0035 0.0479 0.067
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0035 0.048 0.0672
Trichomonas vaginalis conserved hypothetical protein 0.0035 0.048 0.093
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0028 0.0372 0.0623
Schistosoma mansoni apoferritin-2 0.001 0.0084 0.0141
Brugia malayi vesicular acetylcholine transporter unc-17 0.038 0.5973 0.5817
Trichomonas vaginalis inositol monophosphatase, putative 0.0035 0.0479 0.0928
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0277 0.4336 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0277 0.4336 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0035 0.0479 0.0928
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0035 0.048 0.0001
Plasmodium vivax SET domain protein, putative 0.0028 0.0372 0.5
Trichomonas vaginalis set domain proteins, putative 0.0225 0.3499 0.8032
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0035 0.0479 0.0928
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0035 0.048 0.0803
Echinococcus multilocularis ubiquitin specific protease 41 0.0035 0.048 0.0672
Giardia lamblia Fructose-bisphosphate aldolase 0.0277 0.4336 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0035 0.048 0.093
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0277 0.4336 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0277 0.4336 1
Echinococcus multilocularis inositol monophosphatase 1 0.0035 0.0479 0.067
Onchocerca volvulus 0.0225 0.3499 0.5584
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0035 0.048 0.0672
Schistosoma mansoni ferritin light chain 0.001 0.0084 0.0141
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0031 0.0421 0.1687
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0027 0.0355 0.0461
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0028 0.0372 0.0489
Trypanosoma brucei C-8 sterol isomerase, putative 0.0632 1 1
Leishmania major C-8 sterol isomerase-like protein 0.0632 1 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0135 0.2078 1
Schistosoma mansoni ferritin light chain 0.001 0.0084 0.0141
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0277 0.4336 1
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0035 0.048 0.0002
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0035 0.0479 0.198
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0277 0.4336 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0028 0.0372 0.0623
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0035 0.048 0.093
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0028 0.0372 0.0489
Loa Loa (eye worm) hypothetical protein 0.0632 1 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0031 0.0421 0.1687
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0035 0.048 0.0803
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0277 0.4336 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0135 0.2078 1
Echinococcus granulosus vesicular acetylcholine transporter 0.038 0.5973 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0028 0.0372 0.0623
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0135 0.2078 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0277 0.4336 1
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.038 0.5973 0.5817
Brugia malayi Pre-SET motif family protein 0.0197 0.3065 0.2797
Schistosoma mansoni ferritin 0.001 0.0084 0.0141
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0632 1 1
Schistosoma mansoni apoferritin-2 0.001 0.0084 0.0141
Schistosoma mansoni ferritin 0.001 0.0084 0.0141

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 7.9433 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) = 39.8107 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) = 3548.1339 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 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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