Detailed information for compound 1402979

Basic information

Technical information
  • TDR Targets ID: 1402979
  • Name: 3-(3,4-dimethoxyphenyl)-6-furan-2-yl-[1,2,4]t riazolo[3,4-b][1,3,4]thiadiazole
  • MW: 328.346 | Formula: C15H12N4O3S
  • H donors: 0 H acceptors: 3 LogP: 2.63 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)c1nnc2n1nc(s2)c1ccco1
  • InChi: 1S/C15H12N4O3S/c1-20-10-6-5-9(8-12(10)21-2)13-16-17-15-19(13)18-14(23-15)11-4-3-7-22-11/h3-8H,1-2H3
  • InChiKey: DRBMRCWGBIMZCC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(3,4-dimethoxyphenyl)-6-(2-furyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
  • 3-(3,4-Dimethoxy-phenyl)-6-furan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
  • BAS 12975211
  • ST5294545
  • ZINC00524245
  • MLS000041405
  • SMR000042942
  • AO-365/43301045

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens arachidonate 15-lipoxygenase Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Echinococcus granulosus arachidonate 5 lipoxygenase arachidonate 15-lipoxygenase 662 aa 590 aa 23.9 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase hydroxysteroid (17-beta) dehydrogenase 10 252 aa 251 aa 24.7 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0949 0.409
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0074 0.2321 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0334 0.1439
Loa Loa (eye worm) doublecortin family protein 0.0024 0.0506 0.0518
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0334 0.1439
Schistosoma mansoni polycystin 1-related 0.0024 0.0506 0.2181
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0949 0.5
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0949 0.409
Brugia malayi follicle stimulating hormone receptor 0.028 0.977 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0334 0.0342
Brugia malayi MH2 domain containing protein 0.0144 0.4864 0.4978
Schistosoma mansoni rab6-interacting 0.0024 0.0506 0.2181
Schistosoma mansoni lipoxygenase 0.0024 0.0506 0.2181
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0949 0.409
Loa Loa (eye worm) hypothetical protein 0.006 0.1824 0.1867
Schistosoma mansoni rab6-interacting 0.0024 0.0506 0.2181
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0334 0.1439
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0074 0.2321 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0334 0.0342
Schistosoma mansoni hypothetical protein 0.0024 0.0506 0.2181
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1134 0.1161
Echinococcus granulosus RUN 0.0024 0.0506 0.2181
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1824 0.1867
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1824 0.1867
Schistosoma mansoni hypothetical protein 0.0019 0.0334 0.1439
Brugia malayi Pre-SET motif family protein 0.0036 0.0949 0.0972
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0074 0.2321 0.2376
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0334 0.1439
Echinococcus multilocularis RUN 0.0024 0.0506 0.2181
Schistosoma mansoni hypothetical protein 0.0019 0.0334 0.1439
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0074 0.2321 0.5
Echinococcus granulosus lipoxygenase domain containing protein 0.0024 0.0506 0.2181
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1824 0.1867
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8743 0.8949
Loa Loa (eye worm) hypothetical protein 0.0041 0.1134 0.1161
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.1983 0.203
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0074 0.2321 1
Brugia malayi hypothetical protein 0.0024 0.0506 0.0518
Echinococcus granulosus GPCR family 2 0.0019 0.0334 0.1439
Echinococcus multilocularis lipoxygenase domain containing protein 0.0024 0.0506 0.2181
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0067 0.2058 0.8866
Brugia malayi hypothetical protein 0.0024 0.0506 0.0518
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0074 0.2321 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0506 0.0518
Loa Loa (eye worm) hypothetical protein 0.0019 0.0334 0.0342
Echinococcus multilocularis Polycystic kidney disease protein 0.0024 0.0506 0.2181
Loa Loa (eye worm) hypothetical protein 0.0024 0.0506 0.0518
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0334 0.0342
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4864 0.4978
Onchocerca volvulus 0.0036 0.0949 0.0467
Schistosoma mansoni hypothetical protein 0.0019 0.0334 0.1439
Echinococcus multilocularis GPCR, family 2 0.0019 0.0334 0.1439
Loa Loa (eye worm) hypothetical protein 0.0036 0.0949 0.0972
Schistosoma mansoni lipoxygenase 0.0067 0.2058 0.8866
Echinococcus granulosus Polycystic kidney disease protein 0.0024 0.0506 0.2181
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0949 0.409
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0074 0.2321 1
Echinococcus multilocularis lipoxygenase domain containing protein 0.0024 0.0506 0.2181
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0067 0.2058 0.8866
Schistosoma mansoni loxhd1 0.0024 0.0506 0.2181
Brugia malayi Doublecortin family protein 0.0024 0.0506 0.0518
Schistosoma mansoni hypothetical protein 0.0019 0.0334 0.1439
Schistosoma mansoni hypothetical protein 0.0041 0.1134 0.4886
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0949 0.409
Brugia malayi Pre-SET motif family protein 0.0251 0.8743 0.8949
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0949 0.409
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0074 0.2321 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.977 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4864 0.4978
Echinococcus granulosus lipoxygenase domain containing protein 0.0024 0.0506 0.2181
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0901 0.3883
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0949 0.409
Plasmodium falciparum LCCL domain-containing protein 0.0024 0.0506 0.5
Plasmodium vivax SET domain protein, putative 0.0036 0.0949 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1585 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.8184 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 2.8184 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 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
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 42.5615 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (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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