Detailed information for compound 1329607

Basic information

Technical information
  • TDR Targets ID: 1329607
  • Name: 6-tert-butyl-2-(cyanomethylsulfanyl)-4-furan- 2-ylpyridine-3-carbonitrile
  • MW: 297.375 | Formula: C16H15N3OS
  • H donors: 0 H acceptors: 3 LogP: 3.64 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCSc1nc(cc(c1C#N)c1ccco1)C(C)(C)C
  • InChi: 1S/C16H15N3OS/c1-16(2,3)14-9-11(13-5-4-7-20-13)12(10-18)15(19-14)21-8-6-17/h4-5,7,9H,8H2,1-3H3
  • InChiKey: TYDANJRSIJWWDR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 6-tert-butyl-2-(cyanomethylsulfanyl)-4-(2-furyl)pyridine-3-carbonitrile
  • 6-tert-butyl-2-(cyanomethylthio)-4-(2-furyl)-3-pyridinecarbonitrile
  • 6-tert-butyl-2-(cyanomethylthio)-4-(2-furyl)nicotinonitrile
  • 6-tert-butyl-2-(cyanomethylsulfanyl)-4-furan-2-yl-pyridine-3-carbonitrile
  • STOCK3S-19556
  • Oprea1_795708
  • MLS000036327
  • SMR000041583
  • ZINC02347012

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Loa Loa (eye worm) hypothetical protein 0.0082 0.0846 0.0846
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0064 0.0064
Echinococcus multilocularis smad 0.001 0.0038 0.0038
Loa Loa (eye worm) hypothetical protein 0.0012 0.0064 0.0064
Toxoplasma gondii ABC1 family protein 0.0082 0.0846 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0082 0.0846 0.0846
Loa Loa (eye worm) hypothetical protein 0.0012 0.0064 0.0064
Trypanosoma brucei hypothetical protein, conserved 0.0082 0.0846 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0082 0.0846 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0064 0.0064
Trichomonas vaginalis penicillin-binding protein, putative 0.0082 0.0846 0.5
Loa Loa (eye worm) hypothetical protein 0.0082 0.0846 0.0846
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0064 0.0064
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0064 0.0064
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0064 0.0064
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0064 0.0064
Plasmodium vivax hypothetical protein, conserved 0.0082 0.0846 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0082 0.0846 0.0846
Echinococcus multilocularis mothers against decapentaplegic 5 0.001 0.0038 0.0038
Echinococcus granulosus smad 0.001 0.0038 0.0038
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0064 0.0064
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0064 0.0064
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0064 0.0064
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.0082 0.0846 0.0846
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0064 0.0064
Onchocerca volvulus 0.0082 0.0846 1
Brugia malayi beta-lactamase family protein 0.0082 0.0846 0.0846
Loa Loa (eye worm) hypothetical protein 0.0082 0.0846 0.0846
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0064 0.0064
Trichomonas vaginalis D-aminoacylase, putative 0.0082 0.0846 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0064 0.0064
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0064 0.0064
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0082 0.0846 0.0846
Echinococcus granulosus TGF beta signal transducer SmadC 0.001 0.0038 0.0038
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0064 0.0064
Brugia malayi Smad1 0.001 0.0038 0.0038
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0064 0.0064
Mycobacterium ulcerans esterase/lipase LipP 0.0082 0.0846 0.5
Loa Loa (eye worm) hypothetical protein 0.0082 0.0846 0.0846
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0064 0.0064
Brugia malayi MH2 domain containing protein 0.0144 0.1537 0.1537
Mycobacterium ulcerans beta-lactamase 0.0082 0.0846 0.5
Brugia malayi steroid hormone receptor 0.0012 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.0012 0.0064 0.0064
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0064 0.0064
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0064 0.0064
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.0902 1 1
Schistosoma mansoni smad1 5 8 and 0.001 0.0038 0.0038
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0064 0.0064
Brugia malayi nuclear receptor NHR-88 0.0012 0.0064 0.0064
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.0012 0.0064 0.0064
Brugia malayi MH1 domain containing protein 0.001 0.0038 0.0038
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0038 0.0038
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0064 0.0064
Trichomonas vaginalis penicillin-binding protein, putative 0.0082 0.0846 0.5
Schistosoma mansoni coup transcription factor 0.0012 0.0064 0.0064
Schistosoma mansoni smad1 5 8 and 0.001 0.0038 0.0038
Loa Loa (eye worm) hypothetical protein 0.0012 0.0064 0.0064
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0064 0.0064
Brugia malayi nuclear hormone receptor 0.0012 0.0064 0.0064
Brugia malayi beta-lactamase 0.0082 0.0846 0.0846
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0064 0.0064
Trypanosoma cruzi hypothetical protein, conserved 0.0082 0.0846 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0064 0.0064
Schistosoma mansoni smad 0.001 0.0038 0.0038
Schistosoma mansoni serine/threonine protein kinase 0.0902 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1537 0.1537
Brugia malayi ecdysteroid receptor 0.0012 0.0064 0.0064
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0064 0.0064
Brugia malayi MH2 domain containing protein 0.001 0.0038 0.0038
Echinococcus multilocularis TGF beta signal transducer SmadC 0.001 0.0038 0.0038
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0064 0.0064
Loa Loa (eye worm) beta-lactamase 0.0082 0.0846 0.0846
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0064 0.0064
Brugia malayi beta-lactamase family protein 0.0082 0.0846 0.0846
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0064 0.0064
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1537 0.1537
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0064 0.0064
Trichomonas vaginalis D-aminoacylase, putative 0.0082 0.0846 0.5
Brugia malayi MH2 domain containing protein 0.001 0.0038 0.0038
Mycobacterium ulcerans lipase LipD 0.0082 0.0846 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.0012 0.0064 0.0064
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0526 0.5795 1
Schistosoma mansoni Smad4 0.001 0.0038 0.0038
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.0082 0.0846 0.0846
Mycobacterium ulcerans hypothetical protein 0.0082 0.0846 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0064 0.0064
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0064 0.0064
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0082 0.0846 0.0846
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0064 0.0064
Mycobacterium leprae Probable lipase LipE 0.0082 0.0846 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0064 0.0064
Echinococcus multilocularis beta LACTamase domain containing family member 0.0082 0.0846 0.0846
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0064 0.0064
Trichomonas vaginalis esterase, putative 0.0082 0.0846 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0064 0.0064
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.0038 0.0038
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0064 0.0064
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0064 0.0064
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0064 0.0064
Trichomonas vaginalis D-aminoacylase, putative 0.0082 0.0846 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0064 0.0064
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0064 0.0064
Onchocerca volvulus 0.0082 0.0846 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0064 0.0064
Loa Loa (eye worm) Smad1 0.001 0.0038 0.0038
Leishmania major hypothetical protein, conserved 0.0082 0.0846 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0082 0.0846 0.5
Echinococcus multilocularis Smad4 0.001 0.0038 0.0038
Mycobacterium leprae conserved hypothetical protein 0.0082 0.0846 0.5
Brugia malayi MH1 domain containing protein 0.001 0.0038 0.0038
Schistosoma mansoni smad1 5 8 and 0.001 0.0038 0.0038
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0064 0.0064
Onchocerca volvulus 0.0082 0.0846 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0064 0.0064
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0064 0.0064
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0064 0.0064
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0064 0.0064
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.0902 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0038 0.0038
Echinococcus granulosus mothers against decapentaplegic 5 0.001 0.0038 0.0038
Loa Loa (eye worm) hypothetical protein 0.0012 0.0064 0.0064
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0064 0.0064
Echinococcus granulosus Smad4 0.001 0.0038 0.0038
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0064 0.0064
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0064 0.0064
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0064 0.0064
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0064 0.0064
Echinococcus granulosus beta LACTamase domain containing family member 0.0082 0.0846 0.0846
Echinococcus granulosus MAP kinase activated protein kinase 2 0.0902 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0064 0.0064

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1853 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 12.5893 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) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 23.7781 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens ChEMBL23

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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