Detailed information for compound 1538114

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.516 | Formula: C28H25N3O3
  • H donors: 1 H acceptors: 2 LogP: 5.41 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1Oc2c(C1)c(ccn2)c1ccccc1Oc1ccccc1)Nc1cccc(c1)N(C)C
  • InChi: 1S/C28H25N3O3/c1-31(2)20-10-8-9-19(17-20)30-27(32)26-18-24-22(15-16-29-28(24)34-26)23-13-6-7-14-25(23)33-21-11-4-3-5-12-21/h3-17,26H,18H2,1-2H3,(H,30,32)
  • InChiKey: STDFQMAKMHJTTB-UHFFFAOYSA-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 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 multilocularis NADPH cytochrome P450 reductase 0.0547 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0547 1 1
Leishmania major hypothetical protein, conserved 0.0209 0.3266 0.3033
Loa Loa (eye worm) FAD binding domain-containing protein 0.0547 1 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0157 0.222 0.222
Plasmodium falciparum nitric oxide synthase, putative 0.0547 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0547 1 1
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0209 0.3266 0.1568
Entamoeba histolytica type A flavoprotein, putative 0.0209 0.3266 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0547 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0171 0.2507 0.2507
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0209 0.3266 0.1568
Entamoeba histolytica type A flavoprotein, putative 0.0209 0.3266 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0294 0.0294
Echinococcus granulosus cytochrome b5 reductase 4 0.0062 0.0334 0.0334
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0209 0.3266 0.3033
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0547 1 1
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0209 0.3266 0.3033
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0547 1 1
Brugia malayi FAD binding domain containing protein 0.0338 0.5829 0.5829
Giardia lamblia Hypothetical protein 0.0485 0.876 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0276 0.4589 0.4589
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0547 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0209 0.3266 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0209 0.3266 0.5
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0547 1 1
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0209 0.3266 0.3033
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0547 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0294 0.0294
Echinococcus multilocularis methionine synthase reductase 0.0338 0.5829 0.5829
Leishmania major cytochrome P450 reductase, putative 0.0485 0.876 0.8717
Leishmania major p450 reductase, putative 0.0547 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0157 0.222 0.222
Echinococcus multilocularis cytochrome b5 reductase 4 0.0062 0.0334 0.0334
Loa Loa (eye worm) hypothetical protein 0.0136 0.1807 0.1807
Plasmodium vivax flavodoxin domain containing protein 0.0485 0.876 0.8717
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0547 1 1
Trypanosoma cruzi p450 reductase, putative 0.0547 1 1
Loa Loa (eye worm) hypothetical protein 0.0547 1 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0547 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0171 0.2507 0.2507
Echinococcus granulosus cytochrome b5 reductase 4 0.0062 0.0334 0.0334
Loa Loa (eye worm) diaphorase 0.0062 0.0334 0.0334
Loa Loa (eye worm) cytochrome b5 reductase 4 0.0062 0.0334 0.0334
Echinococcus granulosus methionine synthase reductase 0.0338 0.5829 0.5829
Echinococcus granulosus NADH cytochrome b5 reductase 3 0.0062 0.0334 0.0334
Schistosoma mansoni cytochrome B5 0.0062 0.0334 0.0334
Giardia lamblia Nitric oxide synthase, inducible 0.0485 0.876 1
Schistosoma mansoni diflavin oxidoreductase 0.0272 0.4506 0.4506
Brugia malayi Cytochrome b5-like Heme/Steroid binding domain containing protein 0.0062 0.0334 0.0334
Mycobacterium tuberculosis Possible oxygenase 0.0062 0.0334 0.5
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0209 0.3266 0.1568
Mycobacterium tuberculosis Probable monooxygenase 0.0062 0.0334 0.5
Echinococcus multilocularis NADH cytochrome b5 reductase 3 0.0062 0.0334 0.0334
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0209 0.3266 0.3033
Chlamydia trachomatis sulfite reductase 0.0338 0.5829 1
Trichomonas vaginalis sulfite reductase, putative 0.0547 1 1
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0062 0.0334 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.0272 0.4506 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0062 0.0334 0.5
Onchocerca volvulus 0.0062 0.0334 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0547 1 1
Loa Loa (eye worm) flavodoxin family protein 0.0209 0.3266 0.3266
Brugia malayi FAD binding domain containing protein 0.0547 1 1
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0209 0.3266 0.3033
Schistosoma mansoni NADH-cytochrome B5 reductase 0.0062 0.0334 0.0334
Mycobacterium tuberculosis Hypothetical oxidoreductase 0.0062 0.0334 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0338 0.5829 0.5829
Treponema pallidum flavodoxin 0.0209 0.3266 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0294 0.0294
Entamoeba histolytica type A flavoprotein, putative 0.0209 0.3266 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0547 1 1
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0209 0.3266 0.1568
Plasmodium vivax hypothetical protein, conserved 0.0209 0.3266 0.3033
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0157 0.222 0.222
Loa Loa (eye worm) hypothetical protein 0.006 0.0294 0.0294
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0209 0.3266 0.3033
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0485 0.876 0.8448
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0547 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0157 0.222 0.222
Toxoplasma gondii flavodoxin domain-containing protein 0.0272 0.4506 1
Brugia malayi diaphorase 0.0062 0.0334 0.0334
Brugia malayi flavodoxin family protein 0.0209 0.3266 0.3266
Schistosoma mansoni cytochrome P450 reductase 0.0547 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0338 0.5829 0.5829

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 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 of PTHR Inhibitors: Primary Screen. (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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