Detailed information for compound 1562077

Basic information

Technical information
  • TDR Targets ID: 1562077
  • Name: methyl (1S,4aS,8aS)-7-[2-(1H-indol-3-yl)ethyl ]-1-methyl-1,4a,5,6,8,8a-hexahydropyrano[5,4- c]pyridine-4-carboxylate
  • MW: 354.443 | Formula: C21H26N2O3
  • H donors: 1 H acceptors: 1 LogP: 3.11 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CCN(C2)CCc1c[nH]c2c1cccc2)C
  • InChi: 1S/C21H26N2O3/c1-14-18-12-23(10-8-17(18)19(13-26-14)21(24)25-2)9-7-15-11-22-20-6-4-3-5-16(15)20/h3-6,11,13-14,17-18,22H,7-10,12H2,1-2H3/t14-,17-,18-/m0/s1
  • InChiKey: NYNOIMNCLKTWCG-WBAXXEDZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (1S,4aS,8aS)-7-[2-(1H-indol-3-yl)ethyl]-1-methyl-1,4a,5,6,8,8a-hexahydropyrano[5,4-c]pyridine-4-carboxylic acid methyl ester

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
Echinococcus granulosus tar DNA binding protein 0.0071 0.0829 0.0829
Loa Loa (eye worm) hydroxyacylglutathione hydrolase 0.0269 1 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0087 0.1591 0.1591
Schistosoma mansoni hydroxyacylglutathione hydrolase (Glyoxalase II) (Glx II) 0.0269 1 1
Echinococcus granulosus peptidase Clp S14 family 0.0057 0.0208 0.0208
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0087 0.1591 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0057 0.0208 0.0208
Plasmodium vivax hydroxyacyl glutathione hydrolase, putative 0.0269 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0071 0.0829 0.0829
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0087 0.1591 0.1591
Plasmodium falciparum cytosolic glyoxalase II 0.0269 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0053 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0071 0.0829 0.0829
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0057 0.0208 0.0274
Trypanosoma cruzi hydroxyacylglutathione hydrolase, putative 0.0269 1 1
Giardia lamblia Hydroxyacylglutathione hydrolase 0.0053 0 0.5
Entamoeba histolytica metallo-beta-lactamase family protein 0.0053 0 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0087 0.1591 0.1591
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0057 0.0208 0.0274
Brugia malayi RNA binding protein 0.0071 0.0829 0.0829
Brugia malayi TAR-binding protein 0.0071 0.0829 0.0829
Entamoeba histolytica alkyl sulfatase, putative 0.0053 0 0.5
Giardia lamblia Hydroxyacylglutathione hydrolase 0.0053 0 0.5
Entamoeba histolytica metallo-beta-lactamase superfamily protein 0.0053 0 0.5
Entamoeba histolytica alkyl sulfatase, putative 0.0053 0 0.5
Mycobacterium leprae POSSIBLE GLYOXALASE II (HYDROXYACYLGLUTATHIONE HYDROLASE) (GLX II) 0.0217 0.7576 1
Mycobacterium tuberculosis Possible glyoxalase II (hydroxyacylglutathione hydrolase) (GLX II) 0.0217 0.7576 1
Mycobacterium ulcerans glyoxalase II, GloB 0.0269 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0352 0.0352
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0087 0.1591 0.1591
Schistosoma mansoni peptidase Clp (S14 family) 0.0087 0.1591 0.1591
Schistosoma mansoni tar DNA-binding protein 0.0071 0.0829 0.0829
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0352 0.0352
Entamoeba histolytica metallo-beta-lactamase family protein 0.0053 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0071 0.0829 0.0829
Brugia malayi Probable ClpP-like protease 0.0087 0.1591 0.1591
Trypanosoma cruzi hydroxyacylglutathione hydrolase, putative 0.0269 1 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0087 0.1591 1
Loa Loa (eye worm) TAR-binding protein 0.0071 0.0829 0.0829
Trypanosoma brucei hydroxyacylglutathione hydrolase, putative 0.0269 1 1
Entamoeba histolytica hypothetical protein, conserved 0.0053 0 0.5
Entamoeba histolytica metallo-beta-lactamase superfamily protein 0.0053 0 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0071 0.0829 0.0829
Echinococcus multilocularis tar DNA binding protein 0.0071 0.0829 0.0829
Onchocerca volvulus Hydroxyacylglutathione hydrolase, mitochondrial homolog 0.0269 1 1
Loa Loa (eye worm) RNA binding protein 0.0071 0.0829 0.0829
Schistosoma mansoni tar DNA-binding protein 0.0071 0.0829 0.0829
Leishmania major hydroxyacylglutathione hydrolase, putative,glyoxalase II, putative 0.0269 1 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.1591 0.1591
Echinococcus multilocularis hydroxyacylglutathione hydrolase 0.0269 1 1
Giardia lamblia Metallo-beta-lactamase superfamily protein 0.0053 0 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0087 0.1591 0.2101
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0352 0.0352
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0087 0.1591 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0087 0.1591 0.1591
Entamoeba histolytica type A flavoprotein, putative 0.0053 0 0.5
Entamoeba histolytica metallo-beta-lactamase family protein 0.0053 0 0.5
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0087 0.1591 0.1591
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0087 0.1591 0.1591
Schistosoma mansoni tar DNA-binding protein 0.0071 0.0829 0.0829
Loa Loa (eye worm) hypothetical protein 0.006 0.0352 0.0352
Toxoplasma gondii hydroxyacylglutathione hydrolase 0.0269 1 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0087 0.1591 1
Trichomonas vaginalis beta lactamase domain, putative 0.0269 1 1
Echinococcus granulosus hydroxyacylglutathione hydrolase 0.0269 1 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0057 0.0208 0.0274

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 92.439 uM PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905] ChEMBL. No reference
EC50 (functional) > 92.439 uM PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905] ChEMBL. No reference
EC50 (functional) > 92.439 uM PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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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