Detailed information for compound 506549

Basic information

Technical information
  • TDR Targets ID: 506549
  • Name: 3-(2,4-dimethoxyphenyl)-6-(3-methoxyphenyl)-7 H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
  • MW: 382.436 | Formula: C19H18N4O3S
  • H donors: 0 H acceptors: 2 LogP: 3.49 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c(c1)OC)c1nnc2n1N=C(CS2)c1cccc(c1)OC
  • InChi: 1S/C19H18N4O3S/c1-24-13-6-4-5-12(9-13)16-11-27-19-21-20-18(23(19)22-16)15-8-7-14(25-2)10-17(15)26-3/h4-10H,11H2,1-3H3
  • InChiKey: GCKOBNRYFXDBAO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • NCGC00165277-01

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Treponema pallidum 6-phosphogluconate dehydrogenase 0.0124 0.1851 0.2949
Mycobacterium ulcerans 6-phosphogluconate dehydrogenase 0.0124 0.1851 0.7763
Trichomonas vaginalis 6-phosphogluconate dehydrogenase, putative 0.0124 0.1851 0.3281
Loa Loa (eye worm) hypothetical protein 0.0048 0.0402 0.0402
Plasmodium vivax glucose-6-phosphate isomerase, putative 0.0048 0.0402 0.0246
Mycobacterium tuberculosis Probable 6-phosphogluconate dehydrogenase Gnd1 0.0124 0.1851 0.7763
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0553 1 1
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0553 1 1
Trypanosoma brucei 6-phosphogluconate dehydrogenase, decarboxylating 0.0124 0.1851 0.1718
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0553 1 1
Plasmodium vivax fructose 1,6-bisphosphate aldolase, putative 0.0553 1 1
Treponema pallidum fructose-bisphosphate aldolase 0.0306 0.5314 1
Toxoplasma gondii 6-phosphogluconate dehydrogenase 0.0124 0.1851 0.1718
Brugia malayi fructose-bisphosphate aldolase 1 0.0553 1 1
Echinococcus multilocularis fructose bisphosphate aldolase class I 0.0553 1 1
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.0036 0.0183 0.0023
Giardia lamblia Fructose-bisphosphate aldolase 0.0306 0.5314 1
Echinococcus granulosus 6 phosphogluconolactonase 0.0124 0.186 0.1728
Plasmodium falciparum fructose-bisphosphate aldolase 0.0553 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0306 0.5314 1
Trypanosoma cruzi 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.005 0.0448 0.0293
Trypanosoma cruzi glucose-6-phosphate isomerase, glycosomal, putative 0.0048 0.0402 0.0246
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0553 1 1
Schistosoma mansoni glucose-6-phosphate isomerase 0.0048 0.0402 0.0246
Echinococcus granulosus fructose bisphosphate aldolase class I 0.0553 1 1
Trypanosoma cruzi 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0124 0.1851 0.1718
Giardia lamblia Glucosamine-6-phosphate deaminase 0.0036 0.0183 0.0045
Brugia malayi glucose phosphate isomerase a 0.0048 0.0402 0.0246
Trypanosoma cruzi glucose-6-phosphate isomerase, glycosomal, putative 0.0048 0.0402 0.0246
Echinococcus multilocularis 6 phosphogluconolactonase 0.0124 0.186 0.1843
Loa Loa (eye worm) pyruvate kinase 0.0035 0.016 0.016
Echinococcus multilocularis pyruvate kinase 0.0035 0.016 0.014
Loa Loa (eye worm) 6-phosphogluconolactonase 0.0124 0.186 0.186
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0306 0.5314 1
Chlamydia trachomatis glucose-6-phosphate isomerase 0.0048 0.0402 0.1424
Brugia malayi 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0124 0.1851 0.1718
Leishmania major glucose-6-phosphate isomerase 0.0048 0.0402 0.0246
Giardia lamblia 6-phosphogluconate dehydrogenase, decarboxylating 0.0124 0.1851 0.3281
Trypanosoma brucei 6-phosphogluconolactonase 0.0124 0.186 0.1728
Trypanosoma brucei fructose-bisphosphate aldolase, glycosomal, putative 0.0553 1 1
Schistosoma mansoni transcription initiation factor iia (tfiia) gamma chain 0.005 0.0448 0.0293
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0306 0.5314 1
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0036 0.0183 0.0045
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0553 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0306 0.5314 1
Trichomonas vaginalis 6-phosphogluconate dehydrogenase, putative 0.0124 0.1851 0.3281
Onchocerca volvulus Pyruvate kinase homolog 0.0035 0.016 0.5
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0553 1 1
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0553 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0306 0.5314 1
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0553 1 1
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0553 1 1
Toxoplasma gondii 6-phosphogluconate dehydrogenase 0.0124 0.1851 0.1718
Mycobacterium tuberculosis Probable 6-phosphogluconate dehydrogenase, decarboxylating Gnd2 0.0124 0.1851 0.7763
Mycobacterium leprae Probable 6-phosphogluconolactonase DevB (6PGL) 0.0124 0.186 0.7804
Schistosoma mansoni 6-phosphogluconolactonase 0.0124 0.186 0.1728
Entamoeba histolytica glucose-6-phosphate isomerase, putative 0.0048 0.0402 0.0427
Giardia lamblia Glucosamine-6-phosphate deaminase 0.0036 0.0183 0.0045
Plasmodium falciparum 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0124 0.1851 0.1718
Leishmania major 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0124 0.1851 0.1718
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.015 0.2338 1
Loa Loa (eye worm) fructose-bisphosphate aldolase 1 0.0553 1 1
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0553 1 1
Schistosoma mansoni glucosamine-6-phosphate isomerase 0.0036 0.0183 0.0023
Echinococcus granulosus 6 phosphogluconate dehydrogenase 0.0124 0.1851 0.1718
Loa Loa (eye worm) pyruvate kinase 0.0035 0.016 0.016
Plasmodium falciparum glucose-6-phosphate isomerase 0.0048 0.0402 0.0246
Leishmania major fructose-1,6-bisphosphate aldolase 0.0553 1 1
Mycobacterium tuberculosis Probable glucose-6-phosphate isomerase Pgi (GPI) (phosphoglucose isomerase) (phosphohexose isomerase) (phi) 0.0048 0.0402 0.1111
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0306 0.5314 1
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0553 1 1
Chlamydia trachomatis 6-phosphogluconolactonase 0.0124 0.186 1
Toxoplasma gondii fructose-bisphosphate aldolase, putative 0.0553 1 1
Trypanosoma cruzi glucosamine-6-phosphate isomerase, putative 0.0036 0.0183 0.0023
Trypanosoma cruzi 6-phosphogluconolactonase, putative 0.0124 0.186 0.1728
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0306 0.5314 1
Loa Loa (eye worm) pgd protein 0.0124 0.1851 0.1851
Echinococcus granulosus glucose 6 phosphate isomerase 0.0048 0.0402 0.0246
Toxoplasma gondii glucose-6-phosphate isomerase GPI 0.0048 0.0402 0.0246
Trypanosoma brucei glucose-6-phosphate isomerase, glycosomal 0.0048 0.0402 0.0246
Schistosoma mansoni 6-phosphogluconolactonase 0.0124 0.186 0.1728
Echinococcus multilocularis 6 phosphogluconate dehydrogenase 0.0124 0.1851 0.1834
Trypanosoma cruzi 6-phosphogluconolactonase, putative 0.0124 0.186 0.1728
Loa Loa (eye worm) phosphoglucose isomerase 0.0048 0.0402 0.0402
Schistosoma mansoni 6-phosphogluconate dehydrogenase 0.0124 0.1851 0.1718
Mycobacterium leprae Probable glucose-6-phosphate isomerase Pgi (phosphoglucose isomerase) (phosphohexose isomerase) (PHI) 0.0048 0.0402 0.1111
Plasmodium vivax 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0124 0.1851 0.1718
Chlamydia trachomatis 6-phosphogluconate dehydrogenase 0.0124 0.1851 0.9947
Brugia malayi 6-phosphogluconolactonase family protein 0.0124 0.186 0.1728
Trichomonas vaginalis 3-hydroxyisobutyrate dehydrogenase, putative 0.0124 0.1851 0.3281
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0036 0.0183 0.0045
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0306 0.5314 1
Loa Loa (eye worm) pyruvate kinase 0.0035 0.016 0.016
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0553 1 1
Trypanosoma brucei glucosamine-6-phosphate isomerase, putative 0.0036 0.0183 0.0023
Giardia lamblia Glucose-6-phosphate isomerase 0.0048 0.0402 0.047
Mycobacterium ulcerans glucose-6-phosphate isomerase 0.0048 0.0402 0.1111
Leishmania major 6-phosphogluconolactonase 0.0124 0.186 0.1728
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.0036 0.0183 0.0045
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0553 1 1
Trichomonas vaginalis glucose-6-phosphate isomerase, putative 0.0048 0.0402 0.047
Mycobacterium tuberculosis Probable 6-phosphogluconolactonase DevB (6PGL) 0.0088 0.1173 0.465
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.015 0.2338 1
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0036 0.0183 0.0023
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0306 0.5314 1
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.0036 0.0183 0.0045
Echinococcus multilocularis pyruvate kinase 0.0035 0.016 0.014
Onchocerca volvulus Pyruvate kinase homolog 0.0035 0.016 0.5
Mycobacterium leprae PROBABLE 6-PHOSPHOGLUCONATE DEHYDROGENASE GND1 0.0124 0.1851 0.7763
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.015 0.2338 1
Mycobacterium ulcerans 6-phosphogluconolactonase 0.0124 0.186 0.7804
Loa Loa (eye worm) fructose-bisphosphate aldolase 2 0.0553 1 1
Leishmania major glucosamine-6-phosphate isomerase, putative 0.0036 0.0183 0.0023
Echinococcus multilocularis glucose 6 phosphate isomerase 0.0048 0.0402 0.0383
Loa Loa (eye worm) hypothetical protein 0.0035 0.016 0.016
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0036 0.0183 0.0045
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0553 1 1
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.0036 0.0183 0.0023
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0306 0.5314 1
Trichomonas vaginalis glucose-6-phosphate isomerase, putative 0.0048 0.0402 0.047
Trypanosoma cruzi 6-phosphogluconate dehydrogenase, decarboxylating 0.0074 0.0898 0.0751
Onchocerca volvulus Pyruvate kinase homolog 0.0035 0.016 0.5
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.0124 0.186 0.2968
Trypanosoma cruzi glucosamine-6-phosphate isomerase, putative 0.0036 0.0183 0.0023
Mycobacterium ulcerans 6-phosphogluconate dehydrogenase 0.0124 0.1851 0.7763

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 13.4 mM Inhibition of human PDE4A1A by IMAP technology ChEMBL. 18243697
IC50 (binding) = 13.4 mM Inhibition of human PDE4A1A by IMAP technology ChEMBL. 18243697
Potency (binding) = 35.4813 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

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

1 literature reference was collected for this gene.

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