Detailed information for compound 1266842

Basic information

Technical information
  • TDR Targets ID: 1266842
  • Name: 3-pyridin-2-yl-6-(3,4,5-trimethoxyphenyl)-[1, 2,4]triazolo[3,4-b][1,3,4]thiadiazole
  • MW: 369.398 | Formula: C17H15N5O3S
  • H donors: 0 H acceptors: 4 LogP: 2.46 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1OC)OC)c1nn2c(s1)nnc2c1ccccn1
  • InChi: 1S/C17H15N5O3S/c1-23-12-8-10(9-13(24-2)14(12)25-3)16-21-22-15(19-20-17(22)26-16)11-6-4-5-7-18-11/h4-9H,1-3H3
  • InChiKey: GXFDAQDVLPTKHF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-(2-pyridyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
  • ZINC02378961
  • ST5422577
  • MLS000081177
  • SMR000043791

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Schistosoma mansoni adenosylhomocysteinase 0.0553 0.6077 0.6027
Brugia malayi beta-lactamase family protein 0.0043 0.0209 0.0209
Trichomonas vaginalis adenosylhomocysteinase, putative 0.028 0.2938 0.2788
Brugia malayi beta-lactamase 0.0043 0.0209 0.0209
Chlamydia trachomatis dihydrofolate reductase 0.0129 0.1197 0.5
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.0893 1 1
Echinococcus multilocularis dihydrofolate reductase 0.0129 0.1197 0.1086
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0238 0.0115
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.0893 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0129 0.1197 0.1009
Brugia malayi beta-lactamase family protein 0.0043 0.0209 0.0209
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0238 0.0115
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0209 0.0209
Echinococcus multilocularis adenosylhomocysteinase 0.0893 1 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0209 0.0085
Schistosoma mansoni dihydrofolate reductase 0.0129 0.1197 0.1086
Toxoplasma gondii ABC1 family protein 0.0043 0.0209 0.0209
Schistosoma mansoni hypothetical protein 0.0171 0.1673 0.1568
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0209 0.0209
Mycobacterium ulcerans S-adenosyl-L-homocysteine hydrolase 0.0893 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0317 0.3361 0.3277
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0317 0.3361 0.3219
Onchocerca volvulus 0.0317 0.3361 1
Brugia malayi dihydrofolate reductase family protein 0.0129 0.1197 0.1197
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0238 0.0115
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0238 0.0238
Loa Loa (eye worm) dihydrofolate reductase 0.0129 0.1197 0.1197
Entamoeba histolytica adenosylhomocysteinase, putative 0.0893 1 1
Schistosoma mansoni adenosylhomocysteinase 0.0553 0.6077 0.6027
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0446 0.485 0.485
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0446 0.485 0.485
Loa Loa (eye worm) adenosylhomocysteinase 0.0893 1 1
Brugia malayi hypothetical protein 0.0151 0.1445 0.1445
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0209 0.0209
Mycobacterium leprae putative S-adenosyl-L-homocysteine hydrolase SahH 0.0893 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0209 0.0209
Echinococcus granulosus geminin 0.0171 0.1673 0.1568
Echinococcus granulosus dihydrofolate reductase 0.0129 0.1197 0.1086
Mycobacterium tuberculosis Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase) 0.0893 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0151 0.1445 0.1263
Echinococcus granulosus thymidylate synthase 0.0317 0.3361 0.3277
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0209 0.0209
Leishmania major hypothetical protein, conserved 0.0043 0.0209 0.0209
Schistosoma mansoni adenosylhomocysteinase 0.0553 0.6077 0.6027
Loa Loa (eye worm) beta-lactamase 0.0043 0.0209 0.0209
Schistosoma mansoni adenosylhomocysteinase 0.0553 0.6077 0.6027
Brugia malayi MH2 domain containing protein 0.012 0.1092 0.1092
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0446 0.485 0.485
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.0893 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.1092 0.1092
Brugia malayi hypothetical protein 0.0036 0.0125 0.0125
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0238 0.0238
Loa Loa (eye worm) hypothetical protein 0.0043 0.0209 0.0209
Schistosoma mansoni hypothetical protein 0.0171 0.1673 0.1568
Schistosoma mansoni adenosylhomocysteinase 0.0893 1 1
Echinococcus multilocularis thymidylate synthase 0.0317 0.3361 0.3277
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0209 0.0209
Toxoplasma gondii adenosylhomocysteinase, putative 0.0893 1 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0129 0.1197 0.1009
Loa Loa (eye worm) thymidylate synthase 0.0317 0.3361 0.3361
Loa Loa (eye worm) hypothetical protein 0.0043 0.0209 0.0209
Plasmodium falciparum adenosylhomocysteinase 0.0893 1 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0209 0.0085
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0446 0.485 0.485
Echinococcus granulosus adenosylhomocysteinase 0.0893 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0209 0.0085
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0238 0.0115
Echinococcus multilocularis geminin 0.0171 0.1673 0.1568
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0209 0.0085
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0238 0.0115
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0238 0.0115
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0317 0.3361 0.3219
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2909 0.2758
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.1092 0.1092
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0893 1 1
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0893 1 1
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0893 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0446 0.485 0.485
Loa Loa (eye worm) hypothetical protein 0.0043 0.0209 0.0209
Mycobacterium ulcerans thymidylate synthase 0.0317 0.3361 0.3219
Mycobacterium tuberculosis Hypothetical protein 0.0151 0.1445 0.1263
Loa Loa (eye worm) hypothetical protein 0.0043 0.0209 0.0209
Loa Loa (eye worm) hypothetical protein 0.0043 0.0209 0.0209
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0209 0.0209
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0129 0.1197 0.1009
Brugia malayi Dihydrofolate reductase 0.0129 0.1197 0.1197
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0151 0.1445 0.1445
Leishmania major S-adenosylhomocysteine hydrolase 0.0893 1 1
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0893 1 1
Brugia malayi thymidylate synthase 0.0317 0.3361 0.3361
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0446 0.485 0.485
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0238 0.0115

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.3162 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] 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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