Detailed information for compound 1335960

Basic information

Technical information
  • TDR Targets ID: 1335960
  • Name: 6-methoxy-3,3-dimethyl-8-phenyl-1,4-dihydropy rano[4,5-d]pyridine-5-carbonitrile
  • MW: 294.348 | Formula: C18H18N2O2
  • H donors: 0 H acceptors: 2 LogP: 2.84 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1nc(c2ccccc2)c2c(c1C#N)CC(OC2)(C)C
  • InChi: 1S/C18H18N2O2/c1-18(2)9-13-14(10-19)17(21-3)20-16(15(13)11-22-18)12-7-5-4-6-8-12/h4-8H,9,11H2,1-3H3
  • InChiKey: VRPOPGBAVTWUJS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • STOCK1S-06222
  • 6-Methoxy-3,3-dimethyl-8-phenyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
  • MLS000552134
  • SMR000145848
  • ZINC00493752
  • Oprea1_476480

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
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
Echinococcus multilocularis tar DNA binding protein 0.0076 0.005 0.001
Schistosoma mansoni tar DNA-binding protein 0.0076 0.005 0.001
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.005 0.005
Echinococcus granulosus MAP kinase activated protein kinase 2 0.3297 1 1
Giardia lamblia Kinase, CMGC GSK 0.0441 0.1177 1
Brugia malayi Protein kinase domain containing protein 0.0074 0.0042 0.0042
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0441 0.1177 0.5
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0441 0.1177 1
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.3297 1 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.005 0.005
Entamoeba histolytica protein kinase, putative 0.0441 0.1177 0.5
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.3297 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0074 0.0042 0.0002
Brugia malayi RNA binding protein 0.0076 0.005 0.005
Giardia lamblia Kinase, CMGC GSK 0.0441 0.1177 1
Echinococcus granulosus protein kinase shaggy 0.0441 0.1177 0.1141
Trichomonas vaginalis CMGC family protein kinase 0.0441 0.1177 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0041 0.5
Loa Loa (eye worm) CDC7 protein kinase 0.0074 0.0042 0.0042
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0441 0.1177 0.1177
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0441 0.1177 0.1141
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.005 0.005
Schistosoma mansoni tar DNA-binding protein 0.0076 0.005 0.001
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0041 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.005 0.001
Brugia malayi intracellular kinase 0.0441 0.1177 0.1177
Schistosoma mansoni tar DNA-binding protein 0.0076 0.005 0.001
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0441 0.1177 0.1177
Plasmodium vivax glycogen synthase kinase 3, putative 0.0441 0.1177 0.5
Echinococcus multilocularis protein kinase shaggy 0.0441 0.1177 0.1141
Entamoeba histolytica protein kinase domain containing protein 0.0441 0.1177 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0041 0.5
Plasmodium falciparum glycogen synthase kinase 3 0.0441 0.1177 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0041 0.5
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0441 0.1177 1
Onchocerca volvulus 0.0441 0.1177 1
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0441 0.1177 0.1141
Brugia malayi TAR-binding protein 0.0076 0.005 0.005
Echinococcus granulosus CDC7 cell division cycle 7 0.0074 0.0042 0.0002
Trichomonas vaginalis CMGC family protein kinase 0.0441 0.1177 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.005 0.005
Echinococcus multilocularis CDC7 cell division cycle 7 0.0074 0.0042 0.0002
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0441 0.1177 0.1141
Trypanosoma brucei protein kinase, putative 0.0441 0.1177 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.005 0.001
Entamoeba histolytica protein kinase domain containing protein 0.0441 0.1177 0.5
Echinococcus granulosus tar DNA binding protein 0.0076 0.005 0.001
Schistosoma mansoni serine/threonine protein kinase 0.3297 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 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) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (binding) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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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