Detailed information for compound 1571884

Basic information

Technical information
  • TDR Targets ID: 1571884
  • Name: methyl (1S,5R)-3-(1-benzothiophen-2-yl)-8-(3- propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3 .2.1]oct-3-ene-4-carboxylate
  • MW: 442.571 | Formula: C24H30N2O4S
  • H donors: 1 H acceptors: 2 LogP: 3.64 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1=C(C[C@H]2N([C@@H]1CC2)C(=O)NCCCOC(C)C)c1cc2c(s1)cccc2
  • InChi: 1S/C24H30N2O4S/c1-15(2)30-12-6-11-25-24(28)26-17-9-10-19(26)22(23(27)29-3)18(14-17)21-13-16-7-4-5-8-20(16)31-21/h4-5,7-8,13,15,17,19H,6,9-12,14H2,1-3H3,(H,25,28)/t17-,19+/m0/s1
  • InChiKey: WNVLTKWMNIONFD-PKOBYXMFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl (1S,5R)-3-(benzothiophen-2-yl)-8-(3-isopropoxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-3-ene-4-carboxylate
  • (1S,5R)-3-(2-benzothiophenyl)-8-[(3-isopropoxypropylamino)-oxomethyl]-8-azabicyclo[3.2.1]oct-3-ene-4-carboxylic acid methyl ester
  • (1S,5R)-3-(benzothiophen-2-yl)-8-(3-isopropoxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-3-ene-4-carboxylic acid methyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Giardia lamblia Nitric oxide synthase, inducible 0.0065 0.8159 0.5
Trichomonas vaginalis sulfite reductase, putative 0.0074 1 1
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0484 0.0484
Chlamydia trachomatis sulfite reductase 0.0046 0.3805 0.5
Loa Loa (eye worm) hypothetical protein 0.0074 1 1
Leishmania major p450 reductase, putative 0.0074 1 1
Plasmodium vivax flavodoxin domain containing protein 0.0065 0.8159 0.8159
Treponema pallidum flavodoxin 0.0028 0 0.5
Leishmania major cytochrome P450 reductase, putative 0.0065 0.8159 0.8159
Toxoplasma gondii flavodoxin domain-containing protein 0.0037 0.1841 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0074 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0028 0 0.5
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0074 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0028 0 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0074 1 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0074 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0074 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0074 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0046 0.3805 0.3805
Schistosoma mansoni cytochrome P450 reductase 0.0074 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0028 0 0.5
Schistosoma mansoni NADPH flavin oxidoreductase 0.0037 0.1964 0.0151
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0074 1 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0074 1 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0065 0.8159 0.8159
Giardia lamblia Hypothetical protein 0.0065 0.8159 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0484 0.0484
Brugia malayi FAD binding domain containing protein 0.0046 0.3805 0.3805
Brugia malayi hypothetical protein 0.003 0.0484 0.0484
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0074 1 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.0037 0.1841 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0484 0.0484
Loa Loa (eye worm) FAD binding domain-containing protein 0.0074 1 1
Brugia malayi FAD binding domain containing protein 0.0074 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0046 0.3805 0.2407
Entamoeba histolytica type A flavoprotein, putative 0.0028 0 0.5
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0074 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0484 0.0484
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0074 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0484 0.0484
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0484 0.0484
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0074 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0028 0 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0074 1 1
Trypanosoma cruzi p450 reductase, putative 0.0074 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0484 0.0484
Plasmodium falciparum nitric oxide synthase, putative 0.0074 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0074 1 1
Leishmania major hypothetical protein, conserved 0.003 0.0484 0.0484

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 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 for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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