Detailed information for compound 1536564

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 449.474 | Formula: C25H24FN3O4
  • H donors: 1 H acceptors: 3 LogP: 3.45 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)CNC(=O)c1noc(c1)C1CCCCN1C(=O)c1ccc2c(c1)CCO2
  • InChi: 1S/C25H24FN3O4/c26-19-7-4-16(5-8-19)15-27-24(30)20-14-23(33-28-20)21-3-1-2-11-29(21)25(31)18-6-9-22-17(13-18)10-12-32-22/h4-9,13-14,21H,1-3,10-12,15H2,(H,27,30)
  • InChiKey: XGKPFQPQEXPDOE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Homo sapiens Rap guanine nucleotide exchange factor (GEF) 4 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 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) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi N-terminal motif family protein Get druggable targets OG5_131726 All targets in OG5_131726
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog Get druggable targets OG5_131726 All targets in OG5_131726
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131726 All targets in OG5_131726
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
Loa Loa (eye worm) hypothetical protein 0.002 0.0015 0.0015
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3826 0.3826
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0034 0.046 0.046
Echinococcus granulosus notch 0.002 0.0015 0.0036
Echinococcus multilocularis glycoprotein Antigen 5 0.0034 0.046 0.1063
Schistosoma mansoni notch 0.002 0.0015 0.0015
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.016 0.4325 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.046 0.046
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1258 0.1258
Schistosoma mansoni hypothetical protein 0.002 0.0015 0.0015
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0061 0.1295 0.2906
Loa Loa (eye worm) Notch2 0.002 0.0015 0.0015
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0676 0.0676
Entamoeba histolytica type A flavoprotein, putative 0.0061 0.1295 0.5
Brugia malayi Kringle domain containing protein 0.0021 0.0054 0.0054
Toxoplasma gondii kringle domain-containing protein 0.0021 0.0054 0.0208
Loa Loa (eye worm) hypothetical protein 0.0021 0.0054 0.0054
Schistosoma mansoni hypothetical protein 0.002 0.0015 0.0015
Echinococcus multilocularis notch 0.002 0.0015 0.0036
Brugia malayi EGF-like domain containing protein 0.002 0.0015 0.0015
Schistosoma mansoni cercarial elastase (S01 family) 0.0034 0.046 0.046
Schistosoma mansoni cercarial elastase (S01 family) 0.0034 0.046 0.046
Loa Loa (eye worm) hypothetical protein 0.002 0.0015 0.0015
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.016 0.4325 1
Schistosoma mansoni hypothetical protein 0.002 0.0015 0.0015
Schistosoma mansoni cercarial elastase (S01 family) 0.0034 0.046 0.046
Loa Loa (eye worm) hypothetical protein 0.002 0.0015 0.0015
Schistosoma mansoni cercarial elastase (S01 family) 0.0034 0.046 0.046
Echinococcus granulosus neurogenic locus notch protein 0.002 0.0015 0.0036
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0142 0.3767 0.8159
Echinococcus granulosus NADPH cytochrome P450 reductase 0.016 0.4325 1
Brugia malayi hypothetical protein 0.002 0.0018 0.0018
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0348 0.1812
Brugia malayi flavodoxin family protein 0.016 0.4325 0.4325
Leishmania major cytochrome P450 reductase, putative 0.0142 0.3767 0.8694
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0348 0.069
Brugia malayi Trypsin family protein 0.0034 0.046 0.046
Echinococcus granulosus protein jagged 2 0.002 0.0015 0.0036
Onchocerca volvulus 0.0346 1 1
Echinococcus granulosus tissue type plasminogen activator 0.0021 0.0054 0.0124
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0034 0.046 0.046
Echinococcus granulosus neurogenic locus notch protein 4 0.002 0.0015 0.0036
Schistosoma mansoni NADPH flavin oxidoreductase 0.0081 0.189 0.189
Schistosoma mansoni cercarial elastase (S01 family) 0.0034 0.046 0.046
Loa Loa (eye worm) TK/ROR protein kinase 0.0021 0.0054 0.0054
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0034 0.046 0.046
Schistosoma mansoni hypothetical protein 0.0021 0.0054 0.0054
Schistosoma mansoni hypothetical protein 0.002 0.0015 0.0015
Onchocerca volvulus 0.0312 0.8958 0.8956
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.002 0.0015 0.0015
Schistosoma mansoni hypothetical protein 0.0041 0.0676 0.0676
Onchocerca volvulus 0.0034 0.046 0.0445
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0061 0.1295 0.2906
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.002 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.002 0.0015 0.0015
Toxoplasma gondii flavodoxin domain-containing protein 0.008 0.1853 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.016 0.4325 1
Echinococcus multilocularis neurogenic locus protein delta 0.002 0.0015 0.0036
Schistosoma mansoni cell polarity protein 0.002 0.0015 0.0015
Schistosoma mansoni hypothetical protein 0.002 0.0015 0.0015
Echinococcus granulosus glycoprotein Antigen 5 0.0034 0.046 0.1063
Schistosoma mansoni cercarial elastase (S01 family) 0.0034 0.046 0.046
Echinococcus multilocularis fibropellin Ia 0.002 0.0015 0.0036
Trypanosoma cruzi p450 reductase, putative 0.016 0.4325 1
Plasmodium falciparum nitric oxide synthase, putative 0.016 0.4325 1
Echinococcus multilocularis protein jagged 1 0.002 0.0015 0.0036
Brugia malayi Calcium binding EGF domain containing protein 0.002 0.0015 0.0015
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.016 0.4325 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.016 0.4325 1
Schistosoma mansoni notch 0.002 0.0015 0.0015
Trypanosoma cruzi cytochrome P450 reductase, putative 0.016 0.4325 1
Schistosoma mansoni slit 0.002 0.0015 0.0015
Echinococcus multilocularis fat cadherin tumor suppressor 0.002 0.0015 0.0036
Loa Loa (eye worm) hypothetical protein 0.002 0.0015 0.0015
Schistosoma mansoni hypothetical protein 0.002 0.0015 0.0015
Brugia malayi Delta serrate ligand family protein 0.002 0.0015 0.0015
Schistosoma mansoni cercarial elastase (S01 family) 0.0034 0.046 0.046
Echinococcus multilocularis enteropeptidase 0.0034 0.046 0.1063
Onchocerca volvulus 0.0034 0.046 0.0445
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.016 0.4325 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0348 0.069
Brugia malayi notch-like transmembrane receptor 0.002 0.0015 0.0015
Brugia malayi Trypsin family protein 0.0034 0.046 0.046
Brugia malayi hypothetical protein 0.003 0.0348 0.0348
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0348 0.069
Entamoeba histolytica type A flavoprotein, putative 0.0061 0.1295 0.5
Echinococcus granulosus transmembrane protease serine 3 0.0034 0.046 0.1063
Entamoeba histolytica type A flavoprotein, putative 0.0061 0.1295 0.5
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0034 0.046 0.046
Schistosoma mansoni cercarial elastase (S01 family) 0.0034 0.046 0.046
Schistosoma mansoni septate junction protein 0.002 0.0015 0.0015
Schistosoma mansoni laminin gamma-3 chain 0.002 0.0015 0.0015
Echinococcus multilocularis neural cadherin 0.002 0.0015 0.0036
Onchocerca volvulus 0.0151 0.402 0.4011
Leishmania major hypothetical protein, conserved 0.003 0.0348 0.069
Trichomonas vaginalis sulfite reductase, putative 0.016 0.4325 1
Echinococcus granulosus methionine synthase reductase 0.0099 0.2448 0.566
Loa Loa (eye worm) hypothetical protein 0.0346 1 1
Brugia malayi FAD binding domain containing protein 0.016 0.4325 0.4325
Brugia malayi MH2 domain containing protein 0.0144 0.3826 0.3826
Loa Loa (eye worm) hypothetical protein 0.002 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.002 0.0015 0.0015
Brugia malayi Trypsin family protein 0.0034 0.046 0.046
Brugia malayi Calcium binding EGF domain containing protein 0.002 0.0015 0.0015
Schistosoma mansoni notch 0.002 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.002 0.0015 0.0015
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1258 0.1258
Brugia malayi GCC2 and GCC3 family protein 0.002 0.0015 0.0015
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0348 0.069
Loa Loa (eye worm) hypothetical protein 0.0346 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.1258 0.1258
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0061 0.1295 0.238
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0034 0.046 0.1063
Brugia malayi Trypsin-like protease protein 5 0.0034 0.046 0.046
Schistosoma mansoni notch 0.002 0.0015 0.0015
Echinococcus multilocularis neurogenic locus notch protein 4 0.002 0.0015 0.0036
Echinococcus granulosus neurogenic locus notch protein 0.002 0.0015 0.0036
Echinococcus multilocularis protein jagged 1 0.002 0.0015 0.0036
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.016 0.4325 1
Schistosoma mansoni hypothetical protein 0.002 0.0015 0.0015
Giardia lamblia Hypothetical protein 0.0142 0.3767 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0099 0.2448 0.2448
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0346 1 1
Brugia malayi EGF-like domain containing protein 0.002 0.0015 0.0015
Loa Loa (eye worm) FAD binding domain-containing protein 0.016 0.4325 0.4325
Echinococcus multilocularis transmembrane protease serine 3 0.0034 0.046 0.1063
Loa Loa (eye worm) hypothetical protein 0.0034 0.046 0.046
Plasmodium vivax hypothetical protein, conserved 0.0061 0.1295 0.2906
Brugia malayi FAD binding domain containing protein 0.0099 0.2448 0.2448
Onchocerca volvulus 0.0034 0.046 0.0445
Echinococcus granulosus Mastin 0.0034 0.046 0.1063
Onchocerca volvulus 0.0034 0.046 0.0445
Chlamydia trachomatis sulfite reductase 0.0099 0.2448 0.5
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0061 0.1295 0.2906
Loa Loa (eye worm) hypothetical protein 0.002 0.0015 0.0015
Echinococcus granulosus protein jagged 1 0.002 0.0015 0.0036
Brugia malayi Cadherin domain containing protein 0.002 0.0015 0.0015
Echinococcus granulosus neurogenic locus protein delta 0.002 0.0015 0.0036
Echinococcus granulosus neural cadherin 0.002 0.0015 0.0036
Toxoplasma gondii flavodoxin domain-containing protein 0.008 0.1853 1
Loa Loa (eye worm) hypothetical protein 0.0218 0.6083 0.6083
Echinococcus multilocularis Mastin 0.0034 0.046 0.1063
Trypanosoma cruzi cytochrome P450 reductase, putative 0.016 0.4325 1
Brugia malayi EGF-like domain containing protein 0.002 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.002 0.0015 0.0015
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0348 0.069
Treponema pallidum flavodoxin 0.0061 0.1295 0.5
Echinococcus multilocularis slit 2 protein 0.002 0.0015 0.0036
Loa Loa (eye worm) trypsin family protein 0.0034 0.046 0.046
Echinococcus multilocularis neurogenic locus protein delta 0.002 0.0015 0.0036
Schistosoma mansoni cercarial elastase (S01 family) 0.0034 0.046 0.046
Brugia malayi Protein kinase domain containing protein 0.0021 0.0054 0.0054
Loa Loa (eye worm) hypothetical protein 0.002 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.0034 0.046 0.046
Schistosoma mansoni notch 0.002 0.0015 0.0015
Schistosoma mansoni hypothetical protein 0.0034 0.046 0.046
Brugia malayi EGF-like domain containing protein 0.002 0.0015 0.0015
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0034 0.046 0.046
Schistosoma mansoni cercarial elastase (S01 family) 0.0034 0.046 0.046
Loa Loa (eye worm) hypothetical protein 0.002 0.0015 0.0015
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0061 0.1295 0.2906
Echinococcus granulosus protein jagged 2 0.002 0.0015 0.0036
Brugia malayi EGF-like domain containing protein 0.002 0.0015 0.0015
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0061 0.1295 0.2906
Loa Loa (eye worm) hypothetical protein 0.002 0.0015 0.0015
Schistosoma mansoni cercarial elastase (S01 family) 0.0034 0.046 0.046
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0034 0.046 0.1063
Loa Loa (eye worm) hypothetical protein 0.0034 0.046 0.046
Loa Loa (eye worm) hypothetical protein 0.002 0.0015 0.0015
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3826 0.3826
Plasmodium vivax flavodoxin domain containing protein 0.0142 0.3767 0.8694
Loa Loa (eye worm) hypothetical protein 0.003 0.0348 0.0348
Brugia malayi EGF-like domain containing protein 0.002 0.0015 0.0015
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0034 0.046 0.046
Brugia malayi Calcium binding EGF domain containing protein 0.002 0.0015 0.0015
Schistosoma mansoni diflavin oxidoreductase 0.008 0.1853 0.1853
Loa Loa (eye worm) hypothetical protein 0.002 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.0034 0.046 0.046
Echinococcus multilocularis neurogenic locus notch protein 0.002 0.0015 0.0036
Leishmania major hypothetical protein, conserved 0.0061 0.1295 0.2906
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0346 1 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.002 0.0015 0.0015
Brugia malayi N-terminal motif family protein 0.0218 0.6083 0.6083
Schistosoma mansoni cytochrome P450 reductase 0.016 0.4325 0.4325
Entamoeba histolytica type A flavoprotein, putative 0.0061 0.1295 0.5
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0034 0.046 0.1063
Echinococcus granulosus enteropeptidase 0.0034 0.046 0.1063
Echinococcus multilocularis neurogenic locus notch protein 0.002 0.0015 0.0036
Loa Loa (eye worm) hypothetical protein 0.016 0.4325 0.4325
Brugia malayi Cadherin domain containing protein 0.002 0.0015 0.0015
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0034 0.046 0.1063
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.016 0.4325 1
Echinococcus granulosus delta-like protein 1 0.002 0.0015 0.0036
Echinococcus multilocularis tissue type plasminogen activator 0.0021 0.0054 0.0124
Loa Loa (eye worm) hypothetical protein 0.002 0.0015 0.0015
Loa Loa (eye worm) flavodoxin family protein 0.0061 0.1295 0.1295
Echinococcus multilocularis methionine synthase reductase 0.0099 0.2448 0.566
Brugia malayi Muscle positioning protein 4 0.002 0.0015 0.0015
Brugia malayi EGF-like domain containing protein 0.002 0.0015 0.0015
Echinococcus granulosus fibropellin Ia 0.002 0.0015 0.0036
Brugia malayi hypothetical protein 0.0034 0.046 0.046
Loa Loa (eye worm) FAD binding domain-containing protein 0.0099 0.2448 0.2448
Loa Loa (eye worm) notch protein 0.002 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.002 0.0015 0.0015
Brugia malayi flavodoxin family protein 0.0061 0.1295 0.1295
Schistosoma mansoni notch 0.002 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.002 0.0015 0.0015
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.016 0.4325 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.016 0.4325 1
Echinococcus multilocularis protein jagged 2 0.002 0.0015 0.0036
Echinococcus granulosus protein jagged 1 0.002 0.0015 0.0036
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0218 0.6083 0.6077
Loa Loa (eye worm) hypothetical protein 0.0041 0.0676 0.0676
Entamoeba histolytica type A flavoprotein, putative 0.0061 0.1295 0.5
Giardia lamblia Nitric oxide synthase, inducible 0.0142 0.3767 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0015 0.0015
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1258 0.1258
Onchocerca volvulus 0.0021 0.0054 0.0038
Echinococcus granulosus slit 2 protein 0.002 0.0015 0.0036
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.016 0.4325 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0015 0.0015
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0034 0.046 0.046
Onchocerca volvulus 0.0034 0.046 0.0445
Leishmania major p450 reductase, putative 0.016 0.4325 1
Schistosoma mansoni hypothetical protein 0.0034 0.046 0.046

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.5119 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 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) 10 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) 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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