Detailed information for compound 1362110

Basic information

Technical information
  • TDR Targets ID: 1362110
  • Name: 6-(2-cyanoethylsulfanyl)-3,3-dimethyl-8-morph olin-4-yl-1,4-dihydrothiopyrano[4,5-d]pyridin e-5-carbonitrile
  • MW: 374.523 | Formula: C18H22N4OS2
  • H donors: 0 H acceptors: 3 LogP: 2.29 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCCSc1nc(N2CCOCC2)c2c(c1C#N)CC(SC2)(C)C
  • InChi: 1S/C18H22N4OS2/c1-18(2)10-13-14(11-20)17(24-9-3-4-19)21-16(15(13)12-25-18)22-5-7-23-8-6-22/h3,5-10,12H2,1-2H3
  • InChiKey: XKFVOUNUBDEVFY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-(2-cyanoethylsulfanyl)-3,3-dimethyl-8-morpholino-1,4-dihydrothiopyrano[4,5-d]pyridine-5-carbonitrile
  • 6-(2-cyanoethylthio)-3,3-dimethyl-8-morpholino-1,4-dihydrothiopyrano[4,5-d]pyridine-5-carbonitrile
  • MLS000030481
  • SMR000039852
  • STOCK1S-77227

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens tumor susceptibility 101 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens hypoxia inducible factor 1, alpha subunit (basic helix-loop-helix transcription factor) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tumor susceptibility gene 101 protein Get druggable targets OG5_128950 All targets in OG5_128950
Brugia malayi hypoxia-induced factor 1 Get druggable targets OG5_131074 All targets in OG5_131074
Schistosoma mansoni tsg101-related Get druggable targets OG5_128950 All targets in OG5_128950
Brugia malayi hypothetical protein Get druggable targets OG5_128950 All targets in OG5_128950
Schistosoma japonicum Tumor susceptibility gene 101 protein, putative Get druggable targets OG5_128950 All targets in OG5_128950
Candida albicans weak similarity to S. cerevisiae STP22 putative ubiquitin receptor, and to mouse tumor susceiptibility protein TSG101 Get druggable targets OG5_128950 All targets in OG5_128950
Echinococcus granulosus tumor susceptibility gene 101 protein Get druggable targets OG5_128950 All targets in OG5_128950
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131074 All targets in OG5_131074
Loa Loa (eye worm) hypoxia-induced factor 1 Get druggable targets OG5_131074 All targets in OG5_131074
Schistosoma mansoni tsg101-related Get druggable targets OG5_128950 All targets in OG5_128950
Entamoeba histolytica tumor susceptibility gene 101 protein, putative Get druggable targets OG5_128950 All targets in OG5_128950
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128950 All targets in OG5_128950
Brugia malayi hypothetical protein Get druggable targets OG5_131074 All targets in OG5_131074
Schistosoma japonicum ko:K01931 tumor suppressor protein 101 [EC:6.3.2.19], putative Get druggable targets OG5_128950 All targets in OG5_128950
Candida albicans weak similarity to S. cerevisiae STP22 putative ubiquitin receptor, and to mouse tumor susceiptibility protein TSG101 Get druggable targets OG5_128950 All targets in OG5_128950
Schistosoma mansoni tsg101-related Get druggable targets OG5_128950 All targets in OG5_128950
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_128950 All targets in OG5_128950
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis geminin 0.0205 0.6049 0.6221
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0628 0.0628
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Trichomonas vaginalis esterase, putative 0.0043 0 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0084 0.152 0.152
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Loa Loa (eye worm) hypoxia-induced factor 1 0.0182 0.5193 0.5193
Echinococcus granulosus geminin 0.0205 0.6049 1
Mycobacterium ulcerans lipase LipD 0.0043 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0628 0.1089
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0303 0.9723 1
Mycobacterium ulcerans putative regulatory protein 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0282 0.8966 0.8966
Toxoplasma gondii ABC1 family protein 0.0043 0 0.5
Mycobacterium leprae Probable lipase LipE 0.0043 0 0.5
Entamoeba histolytica tumor susceptibility gene 101 protein, putative 0.0057 0.0512 0.5
Loa Loa (eye worm) hypothetical protein 0.0206 0.6086 0.6086
Onchocerca volvulus 0.0043 0 0.5
Onchocerca volvulus 0.0043 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.6049 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0628 0.0628
Loa Loa (eye worm) hypothetical protein 0.0197 0.5766 0.5766
Plasmodium vivax hypothetical protein, conserved 0.0043 0 0.5
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0198 0.5809 0.9603
Schistosoma mansoni tsg101-related 0.007 0.0993 0.1641
Mycobacterium ulcerans beta-lactamase 0.0043 0 0.5
Brugia malayi hypothetical protein 0.0197 0.5766 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.8795 1
Brugia malayi hypoxia-induced factor 1 0.0182 0.5193 0.9006
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0628 0.1089
Leishmania major hypothetical protein, conserved 0.0043 0 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.6049 1
Echinococcus granulosus tumor susceptibility gene 101 protein 0.0084 0.152 0.2513
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0043 0 0.5
Brugia malayi PAS domain containing protein 0.0059 0.0573 0.0994
Schistosoma mansoni aryl hydrocarbon receptor 0.0059 0.0573 0.0947
Mycobacterium leprae conserved hypothetical protein 0.0043 0 0.5
Schistosoma mansoni tsg101-related 0.0057 0.0512 0.0847
Schistosoma mansoni tsg101-related 0.007 0.0993 0.1641
Brugia malayi hypothetical protein 0.0084 0.152 0.2637
Schistosoma mansoni single-minded 0.0059 0.0573 0.0947
Echinococcus multilocularis tumor susceptibility gene 101 protein 0.0084 0.152 0.1564
Mycobacterium ulcerans hypothetical protein 0.0043 0 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0 0.5
Onchocerca volvulus 0.0043 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Onchocerca volvulus 0.0043 0 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 4.6535 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) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ] ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ] ChEMBL. No reference
Potency (functional) 10.3225 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS Assay for Iinhibitors of HIV-1 Budding by Blocking the Interaction of PTAP/TSG101. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485342, AID485388] ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5749 uM PubChem BioAssay. qHTS Assay for Iinhibitors of HIV-1 Budding by Blocking the Interaction of PTAP/TSG101: Hit Validation. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 112.2018 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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