Detailed information for compound 956616

Basic information

Technical information
  • TDR Targets ID: 956616
  • Name: N-(2,5-dimethoxyphenyl)-2-(1H-imidazo[4,5-b]p yridin-2-ylsulfanyl)acetamide
  • MW: 344.388 | Formula: C16H16N4O3S
  • H donors: 2 H acceptors: 3 LogP: 2.44 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1NC(=O)CSc1nc2c([nH]1)nccc2)OC
  • InChi: 1S/C16H16N4O3S/c1-22-10-5-6-13(23-2)12(8-10)18-14(21)9-24-16-19-11-4-3-7-17-15(11)20-16/h3-8H,9H2,1-2H3,(H,18,21)(H,17,19,20)
  • InChiKey: FGWJXGPYMLMMRR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(2,5-dimethoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylthio)acetamide
  • N-(2,5-dimethoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)ethanamide

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
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0229 0.1279 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0096 0.0372 0.0471
Brugia malayi RNA binding protein 0.0554 0.3487 0.3487
Loa Loa (eye worm) TAR-binding protein 0.0554 0.3487 0.3466
Brugia malayi photoreceptor-specific nuclear receptor 0.005 0.0059 0.0059
Brugia malayi MH2 domain containing protein 0.0046 0.0032 0.0032
Brugia malayi MH1 domain containing protein 0.0103 0.042 0.042
Schistosoma mansoni nuclear hormone receptor 0.005 0.0059 0.0168
Trypanosoma cruzi polo-like protein kinase, putative 0.0096 0.0372 1
Brugia malayi mothers against decapentaplegic homolog 3 0.0046 0.0032 0.0032
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.005 0.0059 0.005
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0121 0.0539 0.1379
Loa Loa (eye worm) hypothetical protein 0.005 0.0059 0.0026
Echinococcus multilocularis isocitrate dehydrogenase 0.0084 0.029 0.0831
Loa Loa (eye worm) hypothetical protein 0.035 0.2099 0.2073
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0372 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0066 0.0168 0.0168
Loa Loa (eye worm) transcription factor SMAD2 0.1511 1 1
Brugia malayi nuclear receptor NHR-88 0.005 0.0059 0.0059
Brugia malayi MH1 domain containing protein 0.0057 0.0107 0.0107
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.005 0.0059 0.0168
Echinococcus granulosus FTZ F1 alpha 0.1204 0.791 1
Echinococcus granulosus GPCR family 2 0.0066 0.0168 0.0213
Loa Loa (eye worm) hypothetical protein 0.0143 0.0689 0.0659
Schistosoma mansoni Smad4 0.0046 0.0032 0.0093
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0372 1
Loa Loa (eye worm) MH2 domain-containing protein 0.1511 1 1
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0103 0.042 0.1204
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0096 0.0372 1
Echinococcus multilocularis mothers against decapentaplegic 6 0.0046 0.0032 0.0093
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0084 0.029 0.0366
Loa Loa (eye worm) hypothetical protein 0.005 0.0059 0.0026
Entamoeba histolytica serine/threonine protein kinase, putative 0.0096 0.0372 1
Brugia malayi Probable ClpP-like protease 0.035 0.2099 0.2099
Loa Loa (eye worm) hypothetical protein 0.005 0.0059 0.0026
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.035 0.2099 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.005 0.0059 0.0026
Brugia malayi ecdysteroid receptor 0.005 0.0059 0.0059
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0084 0.029 0.0831
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0096 0.0372 0.1068
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.005 0.0059 0.0026
Schistosoma mansoni steroid hormone receptor ad4bp 0.005 0.0059 0.0168
Schistosoma mansoni thyroid hormone receptor 0.005 0.0059 0.0168
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0121 0.0539 0.1379
Echinococcus granulosus ecdysone induced protein 78C 0.005 0.0059 0.0074
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.005 0.0059 0.0168
Brugia malayi Calcitonin receptor-like protein seb-1 0.0209 0.1139 0.1139
Echinococcus granulosus retinoic acid receptor rxr beta a 0.005 0.0059 0.0074
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0084 0.029 0.0831
Schistosoma mansoni tar DNA-binding protein 0.0554 0.3487 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.035 0.2099 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.035 0.2099 1
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0372 1
Schistosoma mansoni hypothetical protein 0.0066 0.0168 0.0483
Schistosoma mansoni smad1 5 8 and 0.0103 0.042 0.1204
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.035 0.2099 0.5
Loa Loa (eye worm) nuclear factor I 0.0057 0.0107 0.0075
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.005 0.0059 0.0026
Schistosoma mansoni Tr4/Tr2 (homologue) 0.005 0.0059 0.0168
Echinococcus granulosus smad 0.0103 0.042 0.0531
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0208 0.1133 0.1432
Loa Loa (eye worm) RNA binding protein 0.0554 0.3487 0.3466
Schistosoma mansoni tar DNA-binding protein 0.0554 0.3487 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.005 0.0059 0.0059
Brugia malayi MH2 domain containing protein 0.0103 0.042 0.042
Schistosoma mansoni coup transcription factor 0.005 0.0059 0.0168
Brugia malayi Nuclear hormone receptor family member nhr-3 0.005 0.0059 0.0059
Schistosoma mansoni smad1 5 8 and 0.0103 0.042 0.1204
Echinococcus multilocularis Smad4 0.0103 0.042 0.1204
Brugia malayi Nuclear hormone receptor family member nhr-49 0.005 0.0059 0.0059
Brugia malayi nuclear hormone receptor 0.005 0.0059 0.0059
Brugia malayi TAR-binding protein 0.0554 0.3487 0.3487
Schistosoma mansoni smad 0.0046 0.0032 0.0093
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0084 0.029 0.0831
Loa Loa (eye worm) MH2 domain-containing protein 0.0103 0.042 0.0389
Brugia malayi Latrophilin receptor protein 2 0.0066 0.0168 0.0168
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0103 0.042 0.1204
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.005 0.0059 0.0026
Schistosoma mansoni retinoid-x-receptor (RXR) 0.005 0.0059 0.0168
Echinococcus multilocularis ecdysone induced protein 78C 0.005 0.0059 0.0168
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.005 0.0059 0.0168
Loa Loa (eye worm) Smad1 0.0103 0.042 0.0389
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.035 0.2099 0.5
Brugia malayi Smad1 0.0103 0.042 0.042
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.005 0.0059 0.0026
Brugia malayi Nuclear hormone receptor family member nhr-1 0.005 0.0059 0.0059
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0372 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.035 0.2099 0.602
Echinococcus granulosus mothers against decapentaplegic 6 0.0046 0.0032 0.0041
Onchocerca volvulus 0.0821 0.5304 1
Loa Loa (eye worm) steroid hormone receptor 0.005 0.0059 0.0026
Loa Loa (eye worm) hypothetical protein 0.0066 0.0168 0.0136
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.005 0.0059 0.0059
Echinococcus multilocularis tar DNA binding protein 0.0554 0.3487 1
Giardia lamblia Kinase, PLK 0.0096 0.0372 0.5
Schistosoma mansoni hypothetical protein 0.0158 0.0794 0.2276
Echinococcus multilocularis FTZ F1 alpha 0.0208 0.1133 0.3249
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0066 0.0168 0.0213
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0066 0.0168 0.0483
Schistosoma mansoni hypothetical protein 0.0066 0.0168 0.0483
Loa Loa (eye worm) hypothetical protein 0.0209 0.1139 0.111
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.005 0.0059 0.0168
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0372 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0066 0.0168 0.0136
Onchocerca volvulus Protein ultraspiracle homolog 0.005 0.0059 0.005
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0229 0.1279 0.4744
Schistosoma mansoni RAR-like nuclear receptor 0.005 0.0059 0.0168
Echinococcus multilocularis GPCR, family 2 0.0066 0.0168 0.0483
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0209 0.1139 0.1139
Loa Loa (eye worm) hypothetical protein 0.005 0.0059 0.0026
Trypanosoma brucei polo-like protein kinase 0.0096 0.0372 1
Brugia malayi hypothetical protein 0.0821 0.5304 0.5304
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.005 0.0059 0.0168
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0096 0.0372 0.0341
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.005 0.0059 0.0168
Echinococcus multilocularis smad 0.0103 0.042 0.1204
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0066 0.0168 0.0213
Schistosoma mansoni thyroid hormone receptor 0.005 0.0059 0.0168
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.035 0.2099 0.2653
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.035 0.2099 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0208 0.1133 0.1133
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.005 0.0059 0.0059
Schistosoma mansoni serine/threonine protein kinase 0.0096 0.0372 0.1068
Echinococcus multilocularis peptidase Clp (S14 family) 0.0229 0.1279 0.3668
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0554 0.3487 0.3466
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.035 0.2099 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0103 0.042 0.0531
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0084 0.029 0.0831
Brugia malayi RNA recognition motif domain containing protein 0.0554 0.3487 0.3487
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0084 0.029 0.0831
Brugia malayi latrophilin 2 splice variant baaae 0.0143 0.0689 0.0689
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.005 0.0059 0.0026
Schistosoma mansoni smad1 5 8 and 0.0103 0.042 0.1204
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0372 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.005 0.0059 0.0059
Loa Loa (eye worm) hypothetical protein 0.005 0.0059 0.0026
Schistosoma mansoni kinase 0.0049 0.0051 0.0147
Brugia malayi Nuclear hormone receptor family member nhr-19 0.005 0.0059 0.0059
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.035 0.2099 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.005 0.0059 0.0168
Schistosoma mansoni tar DNA-binding protein 0.0554 0.3487 1
Schistosoma mansoni hypothetical protein 0.0066 0.0168 0.0483
Echinococcus granulosus peptidase Clp S14 family 0.0229 0.1279 0.1617
Brugia malayi Nuclear hormone receptor-like 1 0.005 0.0059 0.0059
Echinococcus granulosus mothers against decapentaplegic 2 0.0046 0.0032 0.0041
Schistosoma mansoni tar DNA-binding protein 0.0554 0.3487 1
Brugia malayi isocitrate dehydrogenase 0.0084 0.029 0.029
Onchocerca volvulus 0.005 0.0059 0.005
Brugia malayi steroid hormone receptor 0.005 0.0059 0.0059
Toxoplasma gondii hypothetical protein 0.0121 0.0539 0.1379
Schistosoma mansoni smad 0.0103 0.042 0.1204
Brugia malayi Steroid receptor seven-up type 2 0.005 0.0059 0.0059
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0208 0.1133 0.1133
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0208 0.1133 0.3249
Schistosoma mansoni Smad4 0.0046 0.0032 0.0093
Brugia malayi Nuclear hormone receptor family member nhr-40 0.005 0.0059 0.0059
Echinococcus multilocularis mothers against decapentaplegic 5 0.0103 0.042 0.1204
Loa Loa (eye worm) MH1 domain-containing protein 0.0103 0.042 0.0389
Schistosoma mansoni Smad4 0.0103 0.042 0.1204
Schistosoma mansoni retinoic acid receptor RXR 0.005 0.0059 0.0168
Loa Loa (eye worm) hypothetical protein 0.0821 0.5304 0.5289
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.005 0.0059 0.0074
Loa Loa (eye worm) hypothetical protein 0.005 0.0059 0.0026
Echinococcus granulosus nuclear receptor 2DBD gamma 0.005 0.0059 0.0074
Brugia malayi Nuclear hormone receptor family member nhr-19 0.005 0.0059 0.0059
Brugia malayi Nuclear hormone receptor family member nhr-31 0.005 0.0059 0.0059
Echinococcus granulosus tar DNA binding protein 0.0554 0.3487 0.4408
Brugia malayi MH2 domain containing protein 0.0103 0.042 0.042
Echinococcus granulosus nuclear receptor 2DBD gamma 0.005 0.0059 0.0074
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0229 0.1279 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.035 0.2099 0.5
Brugia malayi MH1 domain containing protein 0.0057 0.0107 0.0107
Brugia malayi MH1 domain containing protein 0.0103 0.042 0.042
Loa Loa (eye worm) hypothetical protein 0.005 0.0059 0.0026
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.035 0.2099 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.005 0.0059 0.0168
Schistosoma mansoni hypothetical protein 0.0066 0.0168 0.0483
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0208 0.1133 0.3249
Echinococcus multilocularis mothers against decapentaplegic 2 0.0046 0.0032 0.0093
Echinococcus multilocularis thyroid hormone receptor alpha 0.005 0.0059 0.0168
Schistosoma mansoni tar DNA-binding protein 0.0554 0.3487 1
Onchocerca volvulus Bile acid receptor homolog 0.005 0.0059 0.005
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0066 0.0168 0.0483
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0209 0.1139 0.111
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0372 1
Loa Loa (eye worm) hypothetical protein 0.0208 0.1133 0.1104
Loa Loa (eye worm) hypothetical protein 0.0057 0.0107 0.0075
Brugia malayi Isocitrate dehydrogenase 0.0084 0.029 0.029
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.035 0.2099 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.005 0.0059 0.0074
Echinococcus granulosus mothers against decapentaplegic 5 0.0103 0.042 0.0531
Trypanosoma cruzi polo-like protein kinase, putative 0.0096 0.0372 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0096 0.0372 0.0645
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.005 0.0059 0.0074
Schistosoma mansoni peptidase Clp (S14 family) 0.035 0.2099 0.602
Loa Loa (eye worm) isocitrate dehydrogenase 0.0084 0.029 0.0258
Echinococcus granulosus Smad4 0.0103 0.042 0.0531
Schistosoma mansoni hypothetical protein 0.0143 0.0689 0.1977
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.005 0.0059 0.0026
Brugia malayi serine/threonine-protein kinase plk-2 0.0096 0.0372 0.0372

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 12 % Inhibition of human NPP1 using p-Nph-5'-TMP as substrate at 10 uM ChEMBL. 25372276

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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