Detailed information for compound 1537925

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 414.539 | Formula: C27H30N2O2
  • H donors: 0 H acceptors: 0 LogP: 5.2 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CN1C[C@H]2CON([C@H]2C[C@H]1c1ccc(cc1)c1ccccc1)C
  • InChi: 1S/C27H30N2O2/c1-28-26-16-27(23-12-10-22(11-13-23)21-6-4-3-5-7-21)29(18-24(26)19-31-28)17-20-8-14-25(30-2)15-9-20/h3-15,24,26-27H,16-19H2,1-2H3/t24-,26-,27-/m0/s1
  • InChiKey: RYDJILMVSLOMLC-URORMMCBSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 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
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
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
Brugia malayi flavodoxin family protein 0.007 0.3033 0.3033
Schistosoma mansoni diflavin oxidoreductase 0.009 0.4316 0.4316
Mycobacterium tuberculosis Hypothetical oxidoreductase 0.0021 0 0.5
Schistosoma mansoni NADPH flavin oxidoreductase 0.0092 0.4402 0.4402
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0161 0.8717 0.8159
Schistosoma mansoni hypothetical protein 0.0041 0.1267 0.1267
Echinococcus granulosus methionine synthase reductase 0.0112 0.5684 0.5684
Giardia lamblia Hypothetical protein 0.0161 0.8717 1
Leishmania major hypothetical protein, conserved 0.007 0.3033 0.3033
Leishmania major cytochrome P450 reductase, putative 0.0161 0.8717 0.8717
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0182 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2447 0.2447
Loa Loa (eye worm) hypothetical protein 0.006 0.2447 0.2447
Loa Loa (eye worm) hypothetical protein 0.0041 0.1267 0.1267
Trypanosoma cruzi p450 reductase, putative 0.0182 1 1
Brugia malayi FAD binding domain containing protein 0.0112 0.5684 0.5684
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0182 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0021 0 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0182 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.009 0.4316 1
Leishmania major p450 reductase, putative 0.0182 1 1
Echinococcus multilocularis methionine synthase reductase 0.0112 0.5684 0.5684
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0112 0.5684 0.5684
Mycobacterium tuberculosis Probable monooxygenase 0.0021 0 0.5
Entamoeba histolytica type A flavoprotein, putative 0.007 0.3033 0.5
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.007 0.3033 0.3033
Onchocerca volvulus 0.0021 0 0.5
Entamoeba histolytica type A flavoprotein, putative 0.007 0.3033 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.7649 0.7649
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0182 1 1
Entamoeba histolytica type A flavoprotein, putative 0.007 0.3033 0.5
Giardia lamblia Nitric oxide synthase, inducible 0.0161 0.8717 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0182 1 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0182 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0182 1 1
Trichomonas vaginalis sulfite reductase, putative 0.0182 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0112 0.5684 0.5684
Plasmodium vivax flavodoxin domain containing protein 0.0161 0.8717 0.8717
Plasmodium falciparum nitric oxide synthase, putative 0.0182 1 1
Plasmodium vivax hypothetical protein, conserved 0.007 0.3033 0.3033
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0182 1 1
Entamoeba histolytica type A flavoprotein, putative 0.007 0.3033 0.5
Treponema pallidum flavodoxin 0.007 0.3033 1
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.007 0.3033 0.3033
Schistosoma mansoni cytochrome P450 reductase 0.0182 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2447 0.2447
Mycobacterium tuberculosis Possible oxygenase 0.0021 0 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0182 1 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0182 1 1
Brugia malayi FAD binding domain containing protein 0.0182 1 1
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.007 0.3033 0.3033
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.007 0.3033 0.3033
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.007 0.3033 0.3033
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0021 0 0.5
Entamoeba histolytica type A flavoprotein, putative 0.007 0.3033 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.009 0.4316 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0182 1 1
Loa Loa (eye worm) flavodoxin family protein 0.007 0.3033 0.3033
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.007 0.3033 0.3033
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0182 1 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0182 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0182 1 1
Chlamydia trachomatis sulfite reductase 0.0112 0.5684 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1267 0.1267
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2447 0.2447
Brugia malayi MH2 domain containing protein 0.0144 0.7649 0.7649
Loa Loa (eye worm) hypothetical protein 0.0182 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.7649 0.7649
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0182 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 12.5893 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) 35.4813 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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