Detailed information for compound 1339668

Basic information

Technical information
  • TDR Targets ID: 1339668
  • Name: N-(2,6-dimethylphenyl)-2-[(4-prop-2-enyl-5-py ridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetam ide
  • MW: 379.479 | Formula: C20H21N5OS
  • H donors: 1 H acceptors: 4 LogP: 3.24 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1c1ccncc1
  • InChi: 1S/C20H21N5OS/c1-4-12-25-19(16-8-10-21-11-9-16)23-24-20(25)27-13-17(26)22-18-14(2)6-5-7-15(18)3/h4-11H,1,12-13H2,2-3H3,(H,22,26)
  • InChiKey: WPIFYDLOTZSDLA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
  • 2-[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]-N-(2,6-dimethylphenyl)acetamide
  • N-(2,6-dimethylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanamide
  • BAS 03796033
  • ST5081785
  • 2-(4-Allyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2,6-dimethyl-phenyl)-acetamide
  • MLS000074029
  • SMR000012578
  • ZINC04388516

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus 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) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi nuclear hormone receptor 0.001 0.0017 0.0017
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0017 0.0017
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0017 0.0017
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.1049 0.1049
Onchocerca volvulus 0.0178 0.1626 0.7675
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0451 0.0451
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0015 0.0069 0.5
Schistosoma mansoni thyroid hormone receptor 0.001 0.0017 0.0017
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0017 0.0017
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0017 0.0017
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.0178 0.1626 0.1626
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0017 0.0017
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0451 0.0451
Loa Loa (eye worm) hypothetical protein 0.0029 0.0199 0.0199
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0069 0.0069
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0178 0.1626 0.1626
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0017 0.0017
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.1054 1 1
Echinococcus multilocularis neuropeptide receptor A26 0.0447 0.4199 0.4199
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0178 0.1626 0.1626
Onchocerca volvulus 0.0178 0.1626 0.7675
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0015 0.0069 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0017 0.0017
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0017 0.0017
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0017 0.0017
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0017 0.0017
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0017 0.0017
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0015 0.0069 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0017 0.0017
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0017 0.0017
Mycobacterium ulcerans carboxylesterase, LipT 0.0178 0.1626 0.5
Loa Loa (eye worm) hypothetical protein 0.0178 0.1626 0.1626
Onchocerca volvulus 0.0229 0.2113 1
Schistosoma mansoni coup transcription factor 0.001 0.0017 0.0017
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.0178 0.1626 0.1626
Echinococcus multilocularis isocitrate dehydrogenase 0.0015 0.0069 0.0069
Plasmodium vivax SET domain protein, putative 0.0029 0.0199 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0015 0.0069 0.0069
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0017 0.0017
Echinococcus granulosus microtubule associated protein 2 0.0681 0.6432 0.6432
Echinococcus granulosus FTZ F1 alpha 0.001 0.0017 0.0017
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0451 0.0451
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1054 1 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0199 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0017 0.0017
Echinococcus granulosus BC026374 protein S09 family 0.0178 0.1626 0.1626
Loa Loa (eye worm) carboxylesterase 0.0178 0.1626 0.1626
Brugia malayi Pre-SET motif family protein 0.0201 0.1848 0.1848
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0017 0.0017
Schistosoma mansoni acetylcholinesterase 0.0178 0.1626 0.1626
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0017 0.0017
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0015 0.0069 0.0069
Brugia malayi hypothetical protein 0.0035 0.0256 0.0256
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0178 0.1626 0.1626
Brugia malayi Carboxylesterase family protein 0.1054 1 1
Brugia malayi Isocitrate dehydrogenase 0.0015 0.0069 0.0069
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0199 0.0199
Echinococcus multilocularis BC026374 protein (S09 family) 0.0178 0.1626 0.1626
Loa Loa (eye worm) hypothetical protein 0.001 0.0017 0.0017
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0451 0.0451
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0017 0.0017
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0017 0.0017
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0451 0.0451
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0017 0.0017
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.1054 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0178 0.1626 0.1626
Schistosoma mansoni nuclear hormone receptor 0.001 0.0017 0.0017
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0017 0.0017
Echinococcus granulosus neuropeptide s receptor 0.0447 0.4199 0.4199
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0017 0.0017
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0017 0.0017
Brugia malayi ecdysteroid receptor 0.001 0.0017 0.0017
Echinococcus granulosus neuroligin 0.0178 0.1626 0.1626
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.1049 0.1049
Entamoeba histolytica hypothetical protein 0.0035 0.0256 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.0256 0.5
Schistosoma mansoni BC026374 protein (S09 family) 0.0178 0.1626 0.1626
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0017 0.0017
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0017 0.0017
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0017 0.0017
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0017 0.0017
Loa Loa (eye worm) acetylcholinesterase 1 0.1054 1 1
Schistosoma mansoni gliotactin 0.0178 0.1626 0.1626
Echinococcus granulosus neuropeptide receptor A26 0.0447 0.4199 0.4199
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.0178 0.1626 0.1626
Mycobacterium tuberculosis Carboxylesterase LipT 0.0178 0.1626 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0017 0.0017
Echinococcus multilocularis carboxylesterase 5A 0.1054 1 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0015 0.0069 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.0256 0.0256
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0017 0.0017
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0199 0.0199
Loa Loa (eye worm) carboxylesterase 0.1054 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0017 0.0017
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.001 0.0017 0.0017
Loa Loa (eye worm) carboxylesterase 0.0178 0.1626 0.1626
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0178 0.1626 1
Echinococcus granulosus acetylcholinesterase 0.1054 1 1
Onchocerca volvulus 0.0178 0.1626 0.7675
Echinococcus granulosus acetylcholinesterase 0.1054 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0199 0.0199
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0069 0.0069
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0256 0.0256
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0199 0.0199
Echinococcus granulosus para nitrobenzyl esterase 0.0178 0.1626 0.1626
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0451 0.0451
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0015 0.0069 0.0069
Brugia malayi Carboxylesterase family protein 0.0178 0.1626 0.1626
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0451 0.0451
Loa Loa (eye worm) hypothetical protein 0.001 0.0017 0.0017
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0015 0.0069 0.5
Onchocerca volvulus 0.0029 0.0199 0.0871
Echinococcus multilocularis para nitrobenzyl esterase 0.0178 0.1626 0.1626
Brugia malayi hypothetical protein 0.0178 0.1626 0.1626
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0017 0.0017
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0017 0.0017
Brugia malayi Carboxylesterase family protein 0.0178 0.1626 0.1626
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0017 0.0017
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0256 0.0256
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0189 0.0189
Schistosoma mansoni neuroligin 3 (S09 family) 0.0178 0.1626 0.1626
Loa Loa (eye worm) hypothetical protein 0.001 0.0017 0.0017
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0017 0.0017
Brugia malayi MH2 domain containing protein 0.0118 0.1049 0.1049
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0199 0.0199
Loa Loa (eye worm) hypothetical protein 0.001 0.0017 0.0017
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0017 0.0017
Schistosoma mansoni thyroid hormone receptor 0.001 0.0017 0.0017
Brugia malayi isocitrate dehydrogenase 0.0015 0.0069 0.0069
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0017 0.0017
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0017 0.0017
Entamoeba histolytica hypothetical protein 0.0035 0.0256 0.5
Loa Loa (eye worm) isocitrate dehydrogenase 0.0015 0.0069 0.0069
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0017 0.0017
Echinococcus multilocularis neuropeptide s receptor 0.0447 0.4199 0.4199
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0199 0.0199
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0256 0.0256
Onchocerca volvulus 0.0178 0.1626 0.7675
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0451 0.0451
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0017 0.0017
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0017 0.0017
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0069 0.0069
Schistosoma mansoni microtubule-associated protein tau 0.0681 0.6432 0.6432
Brugia malayi nuclear receptor NHR-88 0.001 0.0017 0.0017
Echinococcus granulosus carboxylesterase 5A 0.1054 1 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0178 0.1626 0.1626
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0178 0.1626 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0199 0.0199
Loa Loa (eye worm) hypothetical protein 0.001 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.001 0.0017 0.0017
Brugia malayi Carboxylesterase family protein 0.0178 0.1626 0.1626
Trichomonas vaginalis set domain proteins, putative 0.0229 0.2113 1
Echinococcus multilocularis acetylcholinesterase 0.1054 1 1
Loa Loa (eye worm) hypothetical protein 0.0178 0.1626 0.1626
Brugia malayi Carboxylesterase family protein 0.0178 0.1626 0.1626
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0451 0.0451
Entamoeba histolytica hypothetical protein 0.0035 0.0256 0.5
Echinococcus multilocularis acetylcholinesterase 0.1054 1 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0201 0.1848 0.1848
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0017 0.0017
Brugia malayi Pre-SET motif family protein 0.0029 0.0199 0.0199
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0015 0.0069 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0681 0.6432 0.6432
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.001 0.0017 0.0017
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0017 0.0017
Echinococcus multilocularis neuroligin 0.0178 0.1626 0.1626
Onchocerca volvulus 0.0178 0.1626 0.7675
Brugia malayi steroid hormone receptor 0.001 0.0017 0.0017
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.0178 0.1626 0.1626
Loa Loa (eye worm) hypothetical protein 0.0178 0.1626 0.1626

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 53 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule agonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) > 47.1 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule antagonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 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
Potency (functional) 16.5113 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.