Detailed information for compound 1507640

Basic information

Technical information
  • TDR Targets ID: 1507640
  • Name: 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-( dimethoxymethyl)pyridine-3-carbonitrile
  • MW: 362.831 | Formula: C17H15ClN2O3S
  • H donors: 0 H acceptors: 3 LogP: 3.12 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(nc1SCC(=O)c1ccc(cc1)Cl)C(OC)OC
  • InChi: 1S/C17H15ClN2O3S/c1-22-17(23-2)14-8-5-12(9-19)16(20-14)24-10-15(21)11-3-6-13(18)7-4-11/h3-8,17H,10H2,1-2H3
  • InChiKey: AASHFFLMTFAAAQ-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile
  • 2-[[2-(4-chlorophenyl)-2-oxoethyl]thio]-6-(dimethoxymethyl)-3-pyridinecarbonitrile
  • 2-[[2-(4-chlorophenyl)-2-keto-ethyl]thio]-6-(dimethoxymethyl)nicotinonitrile
  • SR-01000636709-1
  • ZINC01047967

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Trypanosoma cruzi cyclic nucleotide phosphodiesterase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani hypothetical protein, conserved Get druggable targets OG5_154436 All targets in OG5_154436
Trypanosoma brucei 3', 5'-cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_154436 All targets in OG5_154436
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_154436 All targets in OG5_154436
Leishmania major hypothetical protein, conserved Get druggable targets OG5_154436 All targets in OG5_154436
Leishmania infantum hypothetical protein, conserved Get druggable targets OG5_154436 All targets in OG5_154436
Trypanosoma congolense 3', 5'-cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_154436 All targets in OG5_154436
Leishmania braziliensis hypothetical protein, conserved Get druggable targets OG5_154436 All targets in OG5_154436
Trypanosoma brucei gambiense 3, 5-cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_154436 All targets in OG5_154436
Trypanosoma cruzi cyclic nucleotide phosphodiesterase Get druggable targets OG5_154436 All targets in OG5_154436

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
Loa Loa (eye worm) CAMK protein kinase 0.018 0.1823 0.2957
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0222 0.3834 0.3834
Loa Loa (eye worm) hypothetical protein 0.0271 0.6166 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.018 0.1823 0.2957
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0222 0.3834 0.3834
Schistosoma mansoni ephrin receptor 0.0184 0.2007 0.2455
Schistosoma mansoni hemicentin 0.018 0.1823 0.223
Brugia malayi Immunoglobulin I-set domain containing protein 0.018 0.1823 0.2957
Echinococcus multilocularis Down syndrome cell adhesion molecule 0.0184 0.201 0.201
Loa Loa (eye worm) hypothetical protein 0.018 0.1823 0.2957
Brugia malayi Fibronectin type III domain containing protein 0.0271 0.6166 1
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0222 0.3834 0.3834
Schistosoma mansoni myosin-binding protein-related 0.018 0.1823 0.223
Echinococcus granulosus Down syndrome cell adhesion molecule 0.0184 0.201 0.201
Brugia malayi protein unc-22 0.018 0.1823 0.2957
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0222 0.3834 0.3834
Loa Loa (eye worm) hypothetical protein 0.0208 0.3174 0.5147
Brugia malayi Immunoglobulin I-set domain containing protein 0.018 0.1823 0.2957
Echinococcus granulosus roundabout 2 0.0222 0.3834 0.3834
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.017 0.1351 0.1351
Brugia malayi Immunoglobulin I-set domain containing protein 0.0222 0.3834 0.6217
Loa Loa (eye worm) hypothetical protein 0.0222 0.3834 0.6217
Leishmania major hypothetical protein, conserved 0.0273 0.6276 1
Loa Loa (eye worm) hypothetical protein 0.017 0.1351 0.219
Loa Loa (eye worm) projectin 0.018 0.1823 0.2957
Brugia malayi Immunoglobulin I-set domain containing protein 0.0212 0.3358 0.5445
Echinococcus multilocularis titin 0.018 0.1823 0.1823
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0222 0.3834 0.3834
Brugia malayi Immunoglobulin I-set domain containing protein 0.0222 0.3834 0.6217
Schistosoma mansoni hypothetical protein 0.018 0.1823 0.223
Brugia malayi Immunoglobulin I-set domain containing protein 0.0184 0.201 0.326
Brugia malayi Immunoglobulin I-set domain containing protein 0.018 0.1823 0.2957
Trypanosoma brucei 3', 5'-cyclic nucleotide phosphodiesterase, putative 0.0273 0.6276 1
Echinococcus multilocularis neuroglian 0.0222 0.3834 0.3834
Echinococcus granulosus roundabout 2 0.0222 0.3834 0.3834
Brugia malayi Immunoglobulin I-set domain containing protein 0.018 0.1823 0.2957
Echinococcus multilocularis roundabout 2 0.0222 0.3834 0.3834
Brugia malayi Immunoglobulin I-set domain containing protein 0.018 0.1823 0.2957
Schistosoma mansoni titin 0.018 0.1823 0.223
Echinococcus granulosus neuroglian 0.0222 0.3834 0.3834
Echinococcus granulosus contactin 0.0222 0.3834 0.3834
Loa Loa (eye worm) hypothetical protein 0.018 0.1823 0.2957
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.018 0.1823 0.2957
Schistosoma mansoni serine/threonine protein kinase 0.018 0.1823 0.223
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0222 0.3834 0.4689
Schistosoma mansoni neuroglian 0.0222 0.3834 0.4689
Onchocerca volvulus 0.018 0.1823 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0222 0.3834 0.6217
Brugia malayi Immunoglobulin I-set domain containing protein 0.018 0.1823 0.2957
Loa Loa (eye worm) hypothetical protein 0.0271 0.6166 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0184 0.201 0.326
Schistosoma mansoni cell adhesion molecule 0.018 0.1823 0.223
Echinococcus granulosus twitchin 0.0166 0.1164 0.1164
Echinococcus multilocularis roundabout 2 0.0222 0.3834 0.3834
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0184 0.2007 0.2007
Schistosoma mansoni nephrin 0.0222 0.3834 0.4689
Loa Loa (eye worm) hypothetical protein 0.0271 0.6166 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.018 0.1823 0.2957
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0212 0.3358 0.5445
Echinococcus granulosus titin 0.018 0.1823 0.1823
Schistosoma mansoni cell adhesion molecule 0.0313 0.8177 1
Echinococcus granulosus titin 0.018 0.1823 0.1823
Echinococcus multilocularis transfer RNA-Phe 0.018 0.1823 0.1823
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.018 0.1823 0.1823
Schistosoma mansoni cell adhesion molecule 0.018 0.1823 0.223
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.018 0.1823 0.2957
Echinococcus granulosus nephrin 0.018 0.1823 0.1823
Loa Loa (eye worm) hypothetical protein 0.0208 0.3174 0.5147
Trypanosoma cruzi cyclic nucleotide phosphodiesterase 0.0273 0.6276 1
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0222 0.3834 0.6217
Brugia malayi Immunoglobulin I-set domain containing protein 0.0271 0.6166 1
Echinococcus granulosus neuroglian 0.0166 0.1164 0.1164
Schistosoma mansoni nephrin 0.0309 0.799 0.9772
Onchocerca volvulus 0.018 0.1823 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.018 0.1823 0.2957
Schistosoma mansoni cell adhesion molecule 0.0222 0.3834 0.4689
Echinococcus multilocularis neuroglian 0.0166 0.1164 0.1164
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0184 0.2007 0.2007
Brugia malayi hypothetical protein 0.0271 0.6166 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0222 0.3834 0.6217
Onchocerca volvulus 0.018 0.1823 1
Schistosoma mansoni cell adhesion molecule 0.0222 0.3834 0.4689
Schistosoma mansoni titin 0.018 0.1823 0.223

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10 uM Inhibition of Trypanosoma cruzi Y PDEC after 30 mins ChEMBL. 20625148
IC50 (functional) > 10 uM Antimicrobial activity against Trypanosoma cruzi Y infected in rat L6E9 myoblasts assessed as inhibition of [5,6-3H]uracil incorporation after 3 days postinfection by scintillation counter ChEMBL. 20625148

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23 20625148

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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