Detailed information for compound 1408773

Basic information

Technical information
  • TDR Targets ID: 1408773
  • Name: N-[3-[1-(3-chloro-4-methylphenyl)-5-methyltri azol-4-yl]-1,2,4-thiadiazol-5-yl]-2-methylben zamide
  • MW: 424.907 | Formula: C20H17ClN6OS
  • H donors: 1 H acceptors: 5 LogP: 4.8 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1C)Nc1snc(n1)c1nnn(c1C)c1ccc(c(c1)Cl)C
  • InChi: 1S/C20H17ClN6OS/c1-11-6-4-5-7-15(11)19(28)23-20-22-18(25-29-20)17-13(3)27(26-24-17)14-9-8-12(2)16(21)10-14/h4-10H,1-3H3,(H,22,23,25,28)
  • InChiKey: GLIRFCBTWLEZON-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-[1-(3-chloro-4-methyl-phenyl)-5-methyl-triazol-4-yl]-1,2,4-thiadiazol-5-yl]-2-methyl-benzamide
  • N-[3-[1-(3-chloro-4-methylphenyl)-5-methyl-4-triazolyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzamide
  • N-[3-[1-(3-chloro-4-methyl-phenyl)-5-methyl-1,2,3-triazol-4-yl]-1,2,4-thiadiazol-5-yl]-2-methyl-benzamide
  • G193-0553
  • NCGC00128731-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum 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
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma congolense mitochondrial DNA polymerase beta, putative 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
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania braziliensis mitochondrial DNA polymerase beta 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
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Mycobacterium tuberculosis Conserved 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
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
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
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 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.356 0.356
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0932 1 1
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0346 0.3353 0.3353
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0932 1 1
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0932 1 1
Schistosoma mansoni tyrosine kinase 0.0349 0.3378 0.2306
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0932 1 1
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0346 0.3353 0.3353
Loa Loa (eye worm) TK/EGFR protein kinase 0.0553 0.5694 0.5186
Schistosoma mansoni tyrosine kinase 0.0349 0.3378 0.2306
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.1599 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0349 0.3378 0.2306
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.356 0.2531
Toxoplasma gondii fructose-bisphospatase II 0.0932 1 1
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.8883 0.8702
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.8883 0.8702
Loa Loa (eye worm) TK/INSR protein kinase 0.0174 0.1394 0.0379
Echinococcus granulosus microtubule associated protein 2 0.0833 0.8883 0.8702
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0346 0.3353 0.3295
Toxoplasma gondii fructose-bisphospatase I 0.0346 0.3353 0.3295
Brugia malayi Furin-like cysteine rich region family protein 0.0553 0.5694 0.5186
Schistosoma mansoni tyrosine kinase 0.0346 0.335 0.2273
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0349 0.3378 0.2306
Echinococcus granulosus epidermal growth factor receptor 0.0349 0.3378 0.2306
Schistosoma mansoni tyrosine kinase 0.0346 0.335 0.2273
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0932 1 1
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0932 1 1
Echinococcus granulosus epidermal growth factor receptor 0.0553 0.5694 0.4996
Schistosoma mansoni tyrosine kinase 0.0346 0.335 0.2273
Echinococcus multilocularis epidermal growth factor receptor 0.0553 0.5694 0.4996
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0932 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.0127 0.0127
Schistosoma mansoni tyrosine kinase 0.0553 0.5694 0.4996
Brugia malayi Protein kinase domain containing protein 0.0174 0.1394 0.0379
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0346 0.3353 0.3353
Mycobacterium ulcerans hypothetical protein 0.0192 0.1599 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.1378 0.1378
Leishmania major 0.0932 1 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.356 0.356
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.356 0.356
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.1378 0.1378
Echinococcus multilocularis 0.0248 0.2238 0.0981

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1585 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.2589 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (binding) = 2.8184 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 (binding) = 28.1838 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) 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) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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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