Detailed information for compound 1432336

Basic information

Technical information
  • TDR Targets ID: 1432336
  • Name: 2-(cyanomethylsulfanyl)-6-ethyl-5-methylpyrid ine-3-carbonitrile
  • MW: 217.29 | Formula: C11H11N3S
  • H donors: 0 H acceptors: 3 LogP: 2.4 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCSc1nc(CC)c(cc1C#N)C
  • InChi: 1S/C11H11N3S/c1-3-10-8(2)6-9(7-13)11(14-10)15-5-4-12/h6H,3,5H2,1-2H3
  • InChiKey: FXYSPRUFMYVQPU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(cyanomethylsulfanyl)-6-ethyl-5-methyl-pyridine-3-carbonitrile
  • 2-(cyanomethylthio)-6-ethyl-5-methyl-3-pyridinecarbonitrile
  • 2-(cyanomethylthio)-6-ethyl-5-methyl-nicotinonitrile
  • MLS000624823
  • SMR000295064
  • ZINC02028094
  • AM-807/25099011
  • ST071481
  • 2-[(cyanomethyl)thio]-6-ethyl-5-methylnicotinonitrile

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens l(3)mbt-like 1 (Drosophila) 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
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
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
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0213 0.0821 0.2982
Loa Loa (eye worm) hypothetical protein 0.0213 0.0821 0.2982
Echinococcus granulosus cathepsin b 0.0481 0.2753 0.2381
Brugia malayi Cathepsin L-like precursor 0.0213 0.0821 0.2982
Brugia malayi Papain family cysteine protease containing protein 0.0167 0.0489 0.1776
Echinococcus granulosus p2X purinoceptor 4 0.1487 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0311 0.1532 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0311 0.1532 1
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0167 0.0489 0.1776
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0311 0.1532 1
Schistosoma mansoni P2X receptor subunit 0.1487 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0311 0.1532 1
Giardia lamblia Cathepsin B precursor 0.0196 0.0698 0.5
Giardia lamblia Cathepsin B precursor 0.0196 0.0698 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0311 0.1532 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0311 0.1532 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0311 0.1532 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0311 0.1532 0.1097
Brugia malayi cathepsin B-like cysteine proteinase 0.0481 0.2753 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0481 0.2753 0.2753
Schistosoma mansoni P2X receptor subunit 0.1487 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0311 0.1532 1
Onchocerca volvulus Cathepsin L homolog 0.0311 0.1532 1
Echinococcus granulosus p2X purinoceptor 4 0.1487 1 1
Loa Loa (eye worm) hypothetical protein 0.0213 0.0821 0.2982
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0311 0.1532 1
Plasmodium vivax unspecified product 0.0167 0.0489 0.3192
Onchocerca volvulus Cathepsin L homolog 0.0311 0.1532 1
Trypanosoma cruzi cruzipain precursor, putative 0.0311 0.1532 0.5565
Schistosoma mansoni cathepsin F (C01 family) 0.0311 0.1532 0.1532
Brugia malayi Cathepsin L-like precursor 0.0311 0.1532 0.5565
Onchocerca volvulus Cathepsin F homolog 0.0311 0.1532 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0196 0.0698 0.0698
Trypanosoma cruzi cysteine peptidase, putative 0.0311 0.1532 0.5565
Leishmania major cathepsin L-like protease 0.0311 0.1532 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0311 0.1532 1
Onchocerca volvulus 0.0311 0.1532 1
Schistosoma mansoni P2X receptor subunit 0.1487 1 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0311 0.1532 0.5565
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0227 0.0924 0.0457
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0311 0.1532 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0311 0.1532 0.5565
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0481 0.2753 0.2753
Plasmodium vivax vivapain-2 0.0311 0.1532 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0481 0.2753 0.2753
Leishmania major cathepsin L-like protease 0.0311 0.1532 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0311 0.1532 0.1097
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0311 0.1532 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0311 0.1532 0.1097
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0311 0.1532 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0167 0.0489 0.0489
Schistosoma mansoni P2X receptor subunit 0.1487 1 1
Echinococcus granulosus cathepsin l1 0.0311 0.1532 0.1097
Plasmodium falciparum cysteine proteinase falcipain 3 0.0311 0.1532 1
Loa Loa (eye worm) fibroinase 0.0311 0.1532 0.5565
Loa Loa (eye worm) hypothetical protein 0.0311 0.1532 0.5565
Leishmania major cysteine peptidase A (CPA) 0.0311 0.1532 1
Trypanosoma cruzi cysteine proteinase, putative 0.0167 0.0489 0.1776
Entamoeba histolytica cysteine proteinase, putative 0.0213 0.0821 0.3182
Trypanosoma cruzi cysteine peptidase, putative 0.0311 0.1532 0.5565
Schistosoma mansoni hypothetical protein 0.035 0.1811 0.1811
Plasmodium vivax vivapain-2 0.0311 0.1532 1
Leishmania major cathepsin L-like protease 0.0311 0.1532 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0311 0.1532 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0213 0.0821 0.2982
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0311 0.1532 1
Loa Loa (eye worm) cysteine protease 0.0311 0.1532 0.5565
Trypanosoma cruzi cysteine peptidase, putative 0.0167 0.0489 0.1776
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0311 0.1532 1
Entamoeba histolytica cysteine proteinase, putative 0.0311 0.1532 1
Leishmania major cathepsin L-like protease 0.0311 0.1532 1
Plasmodium vivax vivapain-3 0.0167 0.0489 0.3192
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0311 0.1532 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0311 0.1532 0.1097
Echinococcus multilocularis cathepsin b 0.0481 0.2753 0.2381
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0311 0.1532 1
Entamoeba histolytica cysteine proteinase, putative 0.0311 0.1532 1
Echinococcus granulosus cathepsin l1 0.0213 0.0821 0.0349
Onchocerca volvulus 0.0311 0.1532 1
Echinococcus multilocularis cysteine protease 0.0311 0.1532 0.1097
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0311 0.1532 1
Schistosoma mansoni cathepsin F (C01 family) 0.0213 0.0821 0.0821
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0227 0.0924 0.0457
Leishmania major cathepsin L-like protease 0.0311 0.1532 1
Leishmania major cathepsin L-like protease 0.0311 0.1532 1
Trypanosoma cruzi cysteine peptidase, putative 0.0311 0.1532 0.5565
Onchocerca volvulus 0.0311 0.1532 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0167 0.0489 0.0489
Schistosoma mansoni cathepsin F (C01 family) 0.0311 0.1532 0.1532
Echinococcus multilocularis cysteine protease 0.0311 0.1532 0.1097
Onchocerca volvulus 0.0311 0.1532 1
Trypanosoma cruzi cysteine protease, putative 0.0167 0.0489 0.1776
Loa Loa (eye worm) ctsf protein 0.0311 0.1532 0.5565
Loa Loa (eye worm) hypothetical protein 0.0481 0.2753 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0196 0.0698 0.2535
Echinococcus multilocularis cathepsin b 0.0481 0.2753 0.2381
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0311 0.1532 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0481 0.2753 0.2753
Trypanosoma cruzi cysteine proteinase, putative 0.0167 0.0489 0.1776
Echinococcus multilocularis p2X purinoceptor 4 0.1487 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0311 0.1532 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0311 0.1532 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0311 0.1532 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0311 0.1532 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0311 0.1532 1
Trypanosoma brucei cysteine peptidase C (CPC) 0.0196 0.0698 0.2004
Toxoplasma gondii cathepsin CPL 0.0311 0.1532 1
Brugia malayi Cathepsin L-like precursor 0.0311 0.1532 0.5565
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0311 0.1532 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0481 0.2753 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0311 0.1532 1
Brugia malayi Cathepsin L-like precursor 0.0213 0.0821 0.2982
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0311 0.1532 1
Loa Loa (eye worm) hypothetical protein 0.0213 0.0821 0.2982
Onchocerca volvulus 0.0311 0.1532 1
Leishmania major cathepsin L-like protease 0.0311 0.1532 1
Brugia malayi Cathepsin L-like precursor 0.0311 0.1532 0.5565
Echinococcus multilocularis p2X purinoceptor 4 0.1487 1 1
Echinococcus granulosus cathepsin b 0.0481 0.2753 0.2381
Brugia malayi Cathepsin L-like precursor 0.0311 0.1532 0.5565
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0311 0.1532 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0311 0.1532 1
Giardia lamblia Cathepsin B precursor 0.0196 0.0698 0.5
Entamoeba histolytica cysteine protease, putative 0.0311 0.1532 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0311 0.1532 1
Leishmania major cathepsin L-like protease 0.0311 0.1532 1
Echinococcus multilocularis p2X purinoceptor 4 0.1487 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0311 0.1532 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0311 0.1532 1
Brugia malayi Cathepsin L-like precursor 0.0311 0.1532 0.5565
Brugia malayi Papain family cysteine protease containing protein 0.0167 0.0489 0.1776
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0311 0.1532 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0311 0.1532 1
Brugia malayi cathepsin L-like precursor 0.0213 0.0821 0.2982
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0167 0.0489 0.0489
Trypanosoma cruzi cysteine peptidase, putative 0.0311 0.1532 0.5565
Echinococcus multilocularis cathepsin L cysteine protease 0.0311 0.1532 0.1097
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0311 0.1532 1
Brugia malayi Papain family cysteine protease containing protein 0.0311 0.1532 0.5565
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0311 0.1532 1
Onchocerca volvulus 0.0311 0.1532 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0213 0.0821 0.3182
Echinococcus granulosus cathepsin L cysteine proteinase 0.0311 0.1532 0.1097
Loa Loa (eye worm) cathepsin B 0.0196 0.0698 0.2535
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0213 0.0821 0.3182
Plasmodium vivax vivapain-1 0.0167 0.0489 0.3192
Brugia malayi Cathepsin L-like precursor 0.0311 0.1532 0.5565
Onchocerca volvulus 0.0311 0.1532 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0196 0.0698 0.2004
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0311 0.1532 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.4467 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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