Detailed information for compound 1583578

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 410.468 | Formula: C20H19FN6OS
  • H donors: 3 H acceptors: 3 LogP: 3.34 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)CC(c1csc(n1)Nc1ncnc(c1)NCc1ccco1)N
  • InChi: 1S/C20H19FN6OS/c21-14-5-3-13(4-6-14)8-16(22)17-11-29-20(26-17)27-19-9-18(24-12-25-19)23-10-15-2-1-7-28-15/h1-7,9,11-12,16H,8,10,22H2,(H2,23,24,25,26,27)
  • InChiKey: KSFUQVKXEYQXQU-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 isocitrate dehydrogenase 1 (NADP+), soluble 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
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
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 0.0079 0.1213 0.1213
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0751 0.0751
Loa Loa (eye worm) hypothetical protein 0.0163 0.3341 0.3341
Loa Loa (eye worm) hypothetical protein 0.0163 0.3341 0.3341
Schistosoma mansoni hypothetical protein 0.0079 0.1213 0.0969
Brugia malayi Trypsin family protein 0.0079 0.1213 0.1213
Brugia malayi EGF-like domain containing protein 0.0163 0.3341 0.3341
Echinococcus granulosus fibropellin Ia 0.0163 0.3341 0.2421
Schistosoma mansoni hypothetical protein 0.0163 0.3341 0.3156
Brugia malayi Calcium binding EGF domain containing protein 0.0163 0.3341 0.3341
Loa Loa (eye worm) hypothetical protein 0.0163 0.3341 0.3341
Schistosoma mansoni hypothetical protein 0.0163 0.3341 0.3156
Echinococcus granulosus neurogenic locus notch protein 0.0163 0.3341 0.2421
Loa Loa (eye worm) hypothetical protein 0.0163 0.3341 0.3341
Brugia malayi Delta serrate ligand family protein 0.0163 0.3341 0.3341
Echinococcus multilocularis protein jagged 2 0.0163 0.3341 0.2421
Loa Loa (eye worm) hypothetical protein 0.0163 0.3341 0.3341
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0079 0.1213 0.0969
Onchocerca volvulus Arrow homolog 0.0427 1 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.3341 0.3341
Onchocerca volvulus Putative cubilin 0.0163 0.3341 0.2421
Echinococcus granulosus protein jagged 1 0.0163 0.3341 0.2421
Loa Loa (eye worm) hypothetical protein 0.0079 0.1213 0.1213
Schistosoma mansoni egf-like domain protein 0.0427 1 1
Onchocerca volvulus Neurogenic locus notch homolog 0.0163 0.3341 0.2421
Loa Loa (eye worm) hypothetical protein 0.0163 0.3341 0.3341
Loa Loa (eye worm) hypothetical protein 0.0163 0.3341 0.3341
Loa Loa (eye worm) hypothetical protein 0.0163 0.3341 0.3341
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0079 0.1213 0.0969
Echinococcus granulosus neurogenic locus protein delta 0.0163 0.3341 0.2421
Loa Loa (eye worm) hypothetical protein 0.0163 0.3341 0.3341
Loa Loa (eye worm) hypothetical protein 0.0427 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0079 0.1213 0.0969
Brugia malayi hypothetical protein 0.0079 0.1213 0.1213
Schistosoma mansoni cercarial elastase (S01 family) 0.0079 0.1213 0.0969
Schistosoma mansoni cercarial elastase (S01 family) 0.0079 0.1213 0.0969
Loa Loa (eye worm) hypothetical protein 0.0163 0.3341 0.3341
Brugia malayi Trypsin family protein 0.0079 0.1213 0.1213
Onchocerca volvulus Neurogenic locus notch protein homolog 0.0163 0.3341 0.2421
Onchocerca volvulus 0.0163 0.3341 0.2421
Echinococcus multilocularis neurogenic locus protein delta 0.0163 0.3341 0.2421
Echinococcus granulosus slit 2 protein 0.0163 0.3341 0.2421
Echinococcus multilocularis fat cadherin tumor suppressor 0.0163 0.3341 0.2421
Loa Loa (eye worm) hypothetical protein 0.0041 0.027 0.027
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.027 0.027
Brugia malayi EGF-like domain containing protein 0.0163 0.3341 0.3341
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2869 0.2869
Schistosoma mansoni cercarial elastase (S01 family) 0.0079 0.1213 0.0969
Schistosoma mansoni septate junction protein 0.0163 0.3341 0.3156
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0751 0.0751
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0427 1 1
Echinococcus multilocularis protein jagged 1 0.0163 0.3341 0.2421
Echinococcus multilocularis neural cadherin 0.0163 0.3341 0.2421
Brugia malayi Trypsin-like protease protein 5 0.0079 0.1213 0.1213
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0427 1 1
Echinococcus multilocularis notch 0.0163 0.3341 0.2421
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0079 0.1213 0.0969
Echinococcus multilocularis laminin 0.0427 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0 0.5
Brugia malayi Muscle positioning protein 4 0.0163 0.3341 0.3341
Loa Loa (eye worm) hypothetical protein 0.0427 1 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.3341 0.3341
Echinococcus granulosus protein jagged 1 0.0163 0.3341 0.2421
Brugia malayi Calcium binding EGF domain containing protein 0.0163 0.3341 0.3341
Echinococcus multilocularis protein jagged 1 0.0163 0.3341 0.2421
Loa Loa (eye worm) Notch2 0.0163 0.3341 0.3341
Schistosoma mansoni hypothetical protein 0.0163 0.3341 0.3156
Onchocerca volvulus 0.0163 0.3341 0.2421
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0751 0.0751
Echinococcus granulosus notch 0.0163 0.3341 0.2421
Echinococcus granulosus laminin 0.0427 1 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.3341 0.3341
Echinococcus granulosus protein jagged 2 0.0163 0.3341 0.2421
Schistosoma mansoni notch 0.0163 0.3341 0.3156
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0427 1 1
Leishmania major hypothetical protein, conserved 0.003 0 0.5
Onchocerca volvulus Slit protein homolog 0.0163 0.3341 0.2421
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0427 1 1
Echinococcus multilocularis fibrillin 1 0.0427 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2869 0.2869
Schistosoma mansoni cercarial elastase (S01 family) 0.0079 0.1213 0.0969
Brugia malayi EGF-like domain containing protein 0.0163 0.3341 0.3341
Loa Loa (eye worm) hypothetical protein 0.0427 1 1
Loa Loa (eye worm) trypsin family protein 0.0079 0.1213 0.1213
Brugia malayi MH2 domain containing protein 0.0144 0.2869 0.2869
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0427 1 1
Schistosoma mansoni slit 0.0163 0.3341 0.3156
Echinococcus granulosus neurogenic locus notch protein 4 0.0163 0.3341 0.2421
Brugia malayi EGF-like domain containing protein 0.0163 0.3341 0.3341
Brugia malayi Trypsin family protein 0.0079 0.1213 0.1213
Brugia malayi Calcium binding EGF domain containing protein 0.0163 0.3341 0.3341
Loa Loa (eye worm) hypothetical protein 0.0427 1 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.3341 0.3341
Schistosoma mansoni notch 0.0163 0.3341 0.3156
Toxoplasma gondii calcium binding egf domain-containing protein 0.0427 1 1
Brugia malayi Cadherin domain containing protein 0.0163 0.3341 0.3341
Brugia malayi notch-like transmembrane receptor 0.0163 0.3341 0.3341
Onchocerca volvulus 0.0163 0.3341 0.2421
Schistosoma mansoni hypothetical protein 0.0163 0.3341 0.3156
Loa Loa (eye worm) hypothetical protein 0.0079 0.1213 0.1213
Loa Loa (eye worm) hypothetical protein 0.0163 0.3341 0.3341
Echinococcus multilocularis neurogenic locus notch protein 0.0163 0.3341 0.2421
Loa Loa (eye worm) hypothetical protein 0.0079 0.1213 0.1213
Schistosoma mansoni hypothetical protein 0.0163 0.3341 0.3156
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0079 0.1213 0.1213
Schistosoma mansoni hypothetical protein 0.0079 0.1213 0.0969
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0427 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0079 0.1213 0.0969
Schistosoma mansoni notch 0.0163 0.3341 0.3156
Brugia malayi Trypsin family protein 0.0079 0.1213 0.1213
Giardia lamblia High cysteine protein 0.0163 0.3341 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0079 0.1213 0.0969
Schistosoma mansoni cell polarity protein 0.0163 0.3341 0.3156
Loa Loa (eye worm) hypothetical protein 0.0079 0.1213 0.1213
Echinococcus granulosus protein jagged 2 0.0163 0.3341 0.2421
Echinococcus multilocularis slit 2 protein 0.0163 0.3341 0.2421
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0079 0.1213 0.0969
Echinococcus multilocularis neurogenic locus protein delta 0.0163 0.3341 0.2421
Toxoplasma gondii EGF family domain-containing protein 0.0163 0.3341 0.3341
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0163 0.3341 0.3341
Schistosoma mansoni laminin gamma-3 chain 0.0163 0.3341 0.3156
Mycobacterium ulcerans hypothetical protein 0.0079 0.1213 0.5
Toxoplasma gondii calcium binding egf domain-containing protein 0.0427 1 1
Brugia malayi GCC2 and GCC3 family protein 0.0163 0.3341 0.3341
Loa Loa (eye worm) hypothetical protein 0.0163 0.3341 0.3341
Trypanosoma brucei PAB1-binding protein , putative 0.003 0 0.5
Brugia malayi EGF-like domain containing protein 0.0163 0.3341 0.3341
Brugia malayi Fibulin-1 precursor 0.0427 1 1
Echinococcus granulosus Tolloid protein 1 0.0427 1 1
Brugia malayi Cadherin domain containing protein 0.0163 0.3341 0.3341
Echinococcus multilocularis neurogenic locus notch protein 0.0163 0.3341 0.2421
Schistosoma mansoni cercarial elastase (S01 family) 0.0079 0.1213 0.0969
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0079 0.1213 0.0969
Schistosoma mansoni hypothetical protein 0.0163 0.3341 0.3156
Schistosoma mansoni cercarial elastase (S01 family) 0.0079 0.1213 0.0969
Echinococcus granulosus neurogenic locus notch protein 0.0163 0.3341 0.2421
Brugia malayi EGF-like domain containing protein 0.0163 0.3341 0.3341
Loa Loa (eye worm) hypothetical protein 0.0163 0.3341 0.3341
Echinococcus multilocularis neurogenic locus notch protein 4 0.0163 0.3341 0.2421
Loa Loa (eye worm) notch protein 0.0163 0.3341 0.3341
Echinococcus granulosus delta-like protein 1 0.0163 0.3341 0.2421
Loa Loa (eye worm) hypothetical protein 0.0163 0.3341 0.3341
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0079 0.1213 0.0969
Brugia malayi EGF-like domain containing protein 0.0163 0.3341 0.3341
Plasmodium vivax ataxin-2 like protein, putative 0.003 0 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0079 0.1213 0.0969
Onchocerca volvulus 0.0163 0.3341 0.2421
Schistosoma mansoni notch 0.0163 0.3341 0.3156
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0163 0.3341 0.3156
Echinococcus granulosus neural cadherin 0.0163 0.3341 0.2421
Loa Loa (eye worm) hypothetical protein 0.006 0.0751 0.0751
Loa Loa (eye worm) hypothetical protein 0.0079 0.1213 0.1213
Schistosoma mansoni cercarial elastase (S01 family) 0.0079 0.1213 0.0969
Loa Loa (eye worm) hypothetical protein 0.0163 0.3341 0.3341
Loa Loa (eye worm) hypothetical protein 0.0163 0.3341 0.3341
Schistosoma mansoni hypothetical protein 0.0163 0.3341 0.3156
Loa Loa (eye worm) hypothetical protein 0.0079 0.1213 0.1213
Onchocerca volvulus 0.0163 0.3341 0.2421
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0079 0.1213 0.0969
Loa Loa (eye worm) hypothetical protein 0.0163 0.3341 0.3341
Schistosoma mansoni notch 0.0163 0.3341 0.3156
Echinococcus multilocularis fibropellin Ia 0.0163 0.3341 0.2421
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0079 0.1213 0.0969
Echinococcus multilocularis Tolloid protein 1 0.0427 1 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.3341 0.3341
Schistosoma mansoni notch 0.0163 0.3341 0.3156

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) 14.1254 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) 15.8489 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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

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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