Detailed information for compound 1571948

Basic information

Technical information
  • TDR Targets ID: 1571948
  • Name: methyl 2-(3-cyano-4,6-dimethylpyridin-2-yl)su lfanylacetate
  • MW: 236.29 | Formula: C11H12N2O2S
  • H donors: 0 H acceptors: 3 LogP: 2.1 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)CSc1nc(C)cc(c1C#N)C
  • InChi: 1S/C11H12N2O2S/c1-7-4-8(2)13-11(9(7)5-12)16-6-10(14)15-3/h4H,6H2,1-3H3
  • InChiKey: MWFISKSDSYULNM-UHFFFAOYSA-N  

Network

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Synonyms

  • methyl 2-[(3-cyano-4,6-dimethyl-2-pyridyl)sulfanyl]acetate
  • 2-[(3-cyano-4,6-dimethyl-2-pyridyl)thio]acetic acid methyl ester
  • methyl 2-(3-cyano-4,6-dimethyl-pyridin-2-yl)sulfanylethanoate
  • MLS000692849
  • SMR000285573
  • (3-Cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-acetic acid methyl ester
  • BAS 02053923

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Temporarily assigned gene name protein 59 0.0104 0.1499 0.1499
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.0104 0.1499 0.5
Echinococcus multilocularis 0.0249 0.6449 1
Onchocerca volvulus 0.0104 0.1499 0.5
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.0105 0.1543 0.0051
Loa Loa (eye worm) hypothetical protein 0.0352 0.9957 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.1499 0.1506
Schistosoma mansoni serine/threonine protein kinase 0.0105 0.1543 0.0051
Schistosoma mansoni serine/threonine protein kinase 0.0105 0.1543 0.0051
Loa Loa (eye worm) hypothetical protein 0.0104 0.1499 0.1506
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0105 0.1543 0.0088
Loa Loa (eye worm) STE/STE20/KHS protein kinase 0.0105 0.1543 0.1549
Schistosoma mansoni protein kinase 0.0105 0.1543 0.0051
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0105 0.1543 0.0051
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0105 0.1543 0.0088
Loa Loa (eye worm) hypothetical protein 0.0104 0.1499 0.1506
Schistosoma mansoni protein kinase 0.0354 1 1
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.0104 0.1499 0.5
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.0105 0.1543 0.0088
Echinococcus granulosus protein kinase 0.0249 0.6449 0.5852
Brugia malayi Protein kinase domain containing protein 0.0105 0.1543 0.1543
Schistosoma mansoni protein kinase 0.0249 0.6449 0.5822
Brugia malayi hypothetical protein 0.0104 0.1499 0.1499
Echinococcus granulosus serine:threonine protein kinase mig 15 0.0352 0.9957 1
Loa Loa (eye worm) STE/STE20/MSN protein kinase 0.0249 0.6449 0.6477
Trypanosoma brucei Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.0104 0.1499 0.5
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0105 0.1543 0.0051

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 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) 50.1187 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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.

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