Detailed information for compound 1070680

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 409.458 | Formula: C21H19N3O4S
  • H donors: 1 H acceptors: 2 LogP: 4.42 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=CNc1cc(cn2c1ncc2c1cc(OC)c(c(c1)OC)OC)c1cscc1
  • InChi: 1S/C21H19N3O4S/c1-26-18-7-14(8-19(27-2)20(18)28-3)17-9-22-21-16(23-12-25)6-15(10-24(17)21)13-4-5-29-11-13/h4-12H,1-3H3,(H,23,25)
  • InChiKey: ASCLMEXKBFTBOQ-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 isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Homo sapiens ataxin 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
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
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative 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
Trypanosoma brucei isocitrate dehydrogenase, 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
Candida albicans Mitochondrial NADP-specific 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
Schistosoma mansoni NADP-specific 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
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
Trypanosoma cruzi 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 yoelii isocitrate dehydrogenase, NADP-dependent, 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
Echinococcus multilocularis isocitrate dehydrogenase 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
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii 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
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 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
Trypanosoma brucei 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
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 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
Toxoplasma gondii isocitrate dehydrogenase 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
Trypanosoma congolense isocitrate dehydrogenase, 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
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
Candida albicans N terminus of cytosolic NADP-specific 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
Candida albicans cytosolic NADP-specific 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
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase 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
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi isocitrate dehydrogenase 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
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
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0173 0.8997 0.5
Brugia malayi Phosphoglycerate kinase 0.0173 0.8997 1
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0064 0.26 0.2889
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1626 0.1626
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0664 0.0736
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0664 0.0736
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2398 0.2665
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1626 0.1626
Toxoplasma gondii phosphoglycerate kinase PGKI 0.0173 0.8997 1
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0173 0.8997 1
Echinococcus multilocularis phosphoglycerate kinase 1 0.0173 0.8997 0.8997
Entamoeba histolytica phosphoglycerate kinase, putative 0.0173 0.8997 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0664 0.0736
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0064 0.26 0.2889
Giardia lamblia Phosphoglycerate kinase 0.0173 0.8997 0.5
Leishmania major hypothetical protein, conserved 0.003 0.0664 0.0736
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.0002 0.0002
Loa Loa (eye worm) MH2 domain-containing protein 0.0132 0.6606 0.7342
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1626 0.1626
Leishmania major phosphoglycerate kinase C, glycosomal 0.0173 0.8997 1
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0173 0.8997 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2398 0.2665
Chlamydia trachomatis phosphoglycerate kinase 0.0173 0.8997 0.5
Loa Loa (eye worm) hypothetical protein 0.0173 0.8997 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0664 0.0736
Trypanosoma brucei phosphoglycerate kinase 0.0173 0.8997 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0664 0.0736
Schistosoma mansoni hypothetical protein 0.0041 0.1288 0.1288
Plasmodium vivax phosphoglycerate kinase, putative 0.0173 0.8997 1
Loa Loa (eye worm) hypothetical protein 0.006 0.2398 0.2665
Plasmodium falciparum phosphoglycerate kinase 0.0173 0.8997 1
Trypanosoma cruzi 3-phosphoglycerate kinase, glycosomal 0.0064 0.26 0.2889
Mycobacterium leprae Probable phosphoglycerate kinase Pgk 0.0173 0.8997 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0132 0.6606 0.7342
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0064 0.26 0.2889
Trypanosoma brucei phosphoglycerate kinase, putative 0.0064 0.26 0.2889
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0002 0.0002
Schistosoma mansoni phosphoglycerate kinase 0.0173 0.8997 0.8997
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.0002 0.0002
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.1626 0.1807
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0664 0.0736
Brugia malayi hypothetical protein 0.002 0.0035 0.0039
Schistosoma mansoni phosphoglycerate kinase 0.0173 0.8997 0.8997
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1626 0.1626
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0002 0.0002
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.0002 0.0002
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1626 0.1626
Mycobacterium tuberculosis Probable phosphoglycerate kinase Pgk 0.0173 0.8997 1
Brugia malayi hypothetical protein 0.003 0.0664 0.0738
Trypanosoma brucei phosphoglycerate kinase 0.0173 0.8997 1
Treponema pallidum phosphoglycerate kinase 0.0173 0.8997 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.0002 0.0002
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0002 0.0002
Wolbachia endosymbiont of Brugia malayi phosphoglycerate kinase 0.0173 0.8997 0.5
Trypanosoma brucei phosphoglycerate kinase 0.0064 0.26 0.2889
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0002 0.0002
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.0002 0.0002
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0064 0.26 0.2889
Mycobacterium ulcerans phosphoglycerate kinase 0.0173 0.8997 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1626 0.1626
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0064 0.26 0.2889
Loa Loa (eye worm) hypothetical protein 0.003 0.0664 0.0738
Brugia malayi Phosphoglycerate kinase 0.0064 0.26 0.289
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0173 0.8997 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1626 0.1626
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2398 0.2665
Echinococcus granulosus phosphoglycerate kinase 1 0.0173 0.8997 0.8997
Brugia malayi MH2 domain containing protein 0.0132 0.6606 0.7342
Brugia malayi isocitrate dehydrogenase 0.0019 0.0002 0.0002
Leishmania major phosphoglycerate kinase B, cytosolic 0.0173 0.8997 1
Toxoplasma gondii phosphoglycerate kinase PGKII 0.0173 0.8997 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.1288 0.1432
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1288 0.1432
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.1626 0.1807
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0664 0.0736

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1836 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) 2.2387 uM PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (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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