Detailed information for compound 1585190

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 457.402 | Formula: C23H18F3N3O4
  • H donors: 2 H acceptors: 3 LogP: 4.11 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Nc1ccc(cc1)c1ccnc2c1CC(O2)C(=O)Nc1cccc(c1)OC(F)(F)F
  • InChi: 1S/C23H18F3N3O4/c1-13(30)28-15-7-5-14(6-8-15)18-9-10-27-22-19(18)12-20(32-22)21(31)29-16-3-2-4-17(11-16)33-23(24,25)26/h2-11,20H,12H2,1H3,(H,28,30)(H,29,31)
  • InChiKey: ROSCDGNSFLDDOY-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
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble 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
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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
Leishmania donovani 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
Trypanosoma brucei isocitrate dehydrogenase, putative 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
Loa Loa (eye worm) 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 N terminus of cytosolic NADP-specific 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
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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
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
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 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
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative 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
Neospora caninum hypothetical protein 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
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, 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
Trypanosoma brucei gambiense isocitrate dehydrogenase, 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
Toxoplasma gondii 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
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent 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
Trypanosoma cruzi 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
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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
Brugia malayi Isocitrate dehydrogenase 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
Echinococcus multilocularis NADP dependent 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
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. 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 berghei 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
Echinococcus granulosus NADP dependent 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
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.0002 0.0002
Mycobacterium tuberculosis Conserved protein 0.0034 0.0763 0.0761
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.1089 0.1461
Echinococcus multilocularis transcription factor btf3 0.0041 0.1089 0.1231
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.1226 0.1962
Loa Loa (eye worm) hypothetical protein 0.0034 0.0763 0.122
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0041 0.1104 0.1767
Leishmania major hypothetical protein, conserved 0.0034 0.0763 0.6997
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.1226 0.1386
Toxoplasma gondii melibiase subfamily protein 0.0119 0.4974 1
Mycobacterium ulcerans esterase/lipase LipP 0.0034 0.0763 0.5
Trypanosoma cruzi transcription factor btf3, putative 0.0041 0.1089 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0119 0.4974 0.5619
Onchocerca volvulus 0.0034 0.0763 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0034 0.0763 0.0862
Mycobacterium tuberculosis Conserved protein 0.0034 0.0763 0.0761
Mycobacterium tuberculosis Probable esterase LipL 0.0034 0.0763 0.0761
Toxoplasma gondii NAC domain-containing protein 0.0041 0.1089 0.2188
Echinococcus granulosus geminin 0.0196 0.8851 1
Trypanosoma brucei hypothetical protein, conserved 0.0034 0.0763 0.6997
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0034 0.0763 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.2056 0.3289
Schistosoma mansoni hypothetical protein 0.0196 0.8851 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0119 0.4974 0.5619
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0079 0.3 0.3389
Loa Loa (eye worm) hypothetical protein 0.0034 0.0763 0.122
Loa Loa (eye worm) beta-lactamase 0.0034 0.0763 0.122
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.625 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0079 0.3 0.3389
Mycobacterium tuberculosis Probable lipase LipD 0.0034 0.0763 0.0761
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.1089 0.1461
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0119 0.4974 0.5619
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.1226 0.1386
Mycobacterium ulcerans lipase LipD 0.0034 0.0763 0.5
Mycobacterium ulcerans hypothetical protein 0.0034 0.0763 0.5
Schistosoma mansoni transcription factor btf3 0.0041 0.1089 0.1231
Brugia malayi MH2 domain containing protein 0.0144 0.625 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0119 0.4974 0.5619
Echinococcus multilocularis beta LACTamase domain containing family member 0.0034 0.0763 0.0862
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.1226 0.1386
Brugia malayi beta-lactamase 0.0034 0.0763 0.122
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0034 0.0763 0.122
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.1226 0.1386
Plasmodium vivax basic transcription factor 3b, putative 0.0041 0.1089 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0763 0.122
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0034 0.0763 0.0761
Mycobacterium tuberculosis Probable lipase LipE 0.0034 0.0763 0.0761
Brugia malayi Melibiase family protein 0.0079 0.3 0.48
Schistosoma mansoni hypothetical protein 0.0196 0.8851 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0119 0.4974 0.5619
Mycobacterium tuberculosis Conserved protein 0.0034 0.0763 0.0761
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.0002 0.0002
Brugia malayi beta-lactamase family protein 0.0034 0.0763 0.122
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.1089 0.1461
Loa Loa (eye worm) hypothetical protein 0.0079 0.3 0.48
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2056 0.3289
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0034 0.0763 0.122
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0002 0.0002
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0034 0.0763 0.0862
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0002 0.0002
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2056 0.3289
Onchocerca volvulus 0.0034 0.0763 0.5
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0119 0.4974 0.5619
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.625 1
Entamoeba histolytica transcription factor BTF3, putative 0.0041 0.1089 0.5
Brugia malayi isocitrate dehydrogenase 0.0019 0.0002 0.0002
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2056 0.3289
Echinococcus granulosus beta LACTamase domain containing family member 0.0034 0.0763 0.0862
Mycobacterium tuberculosis Probable hydrolase 0.0034 0.0763 0.0761
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.1226 0.1962
Trypanosoma brucei transcription factor BTF3, putative 0.0041 0.1089 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.0002 0.0002
Brugia malayi beta-lactamase family protein 0.0034 0.0763 0.122
Loa Loa (eye worm) hypothetical protein 0.0034 0.0763 0.122
Trypanosoma cruzi hypothetical protein, conserved 0.0034 0.0763 0.6997
Trypanosoma cruzi hypothetical protein, conserved 0.0034 0.0763 0.6997
Echinococcus multilocularis geminin 0.0196 0.8851 1
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0079 0.3 1
Plasmodium falciparum basic transcription factor 3b, putative 0.0041 0.1089 1
Onchocerca volvulus 0.0034 0.0763 0.5
Mycobacterium leprae conserved hypothetical protein 0.0034 0.0763 0.5
Echinococcus granulosus transcription factor btf3 0.0041 0.1089 0.1231
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.1226 0.1386
Loa Loa (eye worm) hypothetical protein 0.0034 0.0763 0.122
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0034 0.0763 0.0761
Schistosoma mansoni hypothetical protein 0.0041 0.1104 0.1247
Loa Loa (eye worm) ICD-1 protein 0.0041 0.1089 0.1743
Plasmodium vivax hypothetical protein, conserved 0.0034 0.0763 0.6997
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.0002 0.0002
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0002 0.0002
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0119 0.4974 0.5619
Mycobacterium leprae Probable lipase LipE 0.0034 0.0763 0.5
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0002 0.0002
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.1226 0.1386
Loa Loa (eye worm) hypothetical protein 0.0034 0.0763 0.122
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0034 0.0763 0.0761
Trypanosoma cruzi transcription factor btf3, putative 0.0041 0.1089 1
Leishmania major basic transcription factor 3a, putative 0.0041 0.1089 1
Brugia malayi beta-NAC-like protein 0.0041 0.1089 0.1743
Toxoplasma gondii ABC1 family protein 0.0034 0.0763 0.1531
Entamoeba histolytica hypothetical protein 0.0041 0.1089 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.1226 0.1386
Mycobacterium ulcerans beta-lactamase 0.0034 0.0763 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1104 0.1767

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.5821 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) 12.5893 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) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (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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