Detailed information for compound 1960169

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 374.436 | Formula: C22H22N4O2
  • H donors: 1 H acceptors: 3 LogP: 4.25 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@H](c1ccccc1)Nc1nccc(n1)N1C(=O)O[C@@H]([C@@H]1c1ccccc1)C
  • InChi: 1S/C22H22N4O2/c1-15(17-9-5-3-6-10-17)24-21-23-14-13-19(25-21)26-20(16(2)28-22(26)27)18-11-7-4-8-12-18/h3-16,20H,1-2H3,(H,23,24,25)/t15-,16-,20-/m1/s1
  • InChiKey: DYWBLVKYYWCZIN-JXXFODFXSA-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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis NADP dependent 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 donovani 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
Neospora caninum Isocitrate dehydrogenase-like protein, related 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
Brugia malayi 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
Trypanosoma brucei gambiense 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
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative 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
Loa Loa (eye worm) 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
Trypanosoma cruzi 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
Echinococcus multilocularis 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 brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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
Trypanosoma congolense isocitrate dehydrogenase, 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
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent 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 Mitochondrial 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
Theileria parva isocitrate dehydrogenase (NADP+), 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
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
Echinococcus multilocularis NADP dependent 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
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
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 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
Echinococcus multilocularis NADP dependent 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
Toxoplasma gondii 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
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.0075 0.0075
Echinococcus multilocularis Glutaredoxin protein 5 0.0023 0.0112 0.0112
Trichomonas vaginalis conserved hypothetical protein 0.0468 0.4693 1
Mycobacterium tuberculosis Hypothetical protein 0.0468 0.4693 0.4654
Toxoplasma gondii AGC kinase 0.0035 0.0233 0.016
Trichomonas vaginalis AGC family protein kinase 0.0037 0.0257 0.0547
Giardia lamblia Kinase, AGC PKA 0.0023 0.0114 0.5
Loa Loa (eye worm) AGC/AKT protein kinase 0.0037 0.0257 0.0257
Onchocerca volvulus 0.0984 1 0.5
Trichomonas vaginalis AGC family protein kinase 0.0037 0.0257 0.0547
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0984 1 1
Brugia malayi Protein kinase domain containing protein 0.0037 0.0257 0.0257
Echinococcus multilocularis nervana 2 0.0023 0.0112 0.0112
Echinococcus granulosus thymidylate synthase 0.0984 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0984 1 1
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0023 0.0114 0.004
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0984 1 0.5
Echinococcus granulosus nervana 2 0.0023 0.0112 0.0112
Echinococcus granulosus serine threonine protein kinase nrc 0.0023 0.0114 0.0114
Trichomonas vaginalis AGC family protein kinase 0.0037 0.0257 0.0547
Trypanosoma cruzi Protein kinase B 0.0025 0.0138 0.0064
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0984 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0468 0.4693 0.4654
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.0075 0.0075
Schistosoma mansoni serine/threonine-protein kinase 0.0025 0.0138 0.0138
Echinococcus granulosus Glutaredoxin protein 5 0.0023 0.0112 0.0112
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.0075 0.0075
Loa Loa (eye worm) thymidylate synthase 0.0984 1 1
Echinococcus multilocularis thymidylate synthase 0.0984 1 1
Trichomonas vaginalis AGC family protein kinase 0.0014 0.0023 0.005
Entamoeba histolytica PH domain containing protein kinase, putative 0.0025 0.0138 0.5363
Brugia malayi p70 ribosomal S6 kinase beta 0.0035 0.0233 0.0233
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0984 1 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0025 0.0138 0.5363
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0984 1 1
Brugia malayi hypothetical protein 0.0468 0.4693 0.4693
Trypanosoma brucei rac serine-threonine kinase, putative 0.0037 0.0257 0.0184
Entamoeba histolytica protein kinase, putative 0.0037 0.0257 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0075 0.0075
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0023 0.0112 0.0112
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0075 0.0075
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0023 0.0112 0.0112
Trichomonas vaginalis AGC family protein kinase 0.0037 0.0257 0.0547
Mycobacterium ulcerans thymidylate synthase 0.0984 1 0.5
Trichomonas vaginalis AGC family protein kinase 0.0037 0.0257 0.0547
Entamoeba histolytica protein kinase 2, putative 0.0023 0.0114 0.4453
Brugia malayi isocitrate dehydrogenase 0.0019 0.0075 0.0075
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.0075 0.0075
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0023 0.0114 0.004
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.0075 0.0075
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0075 0.0075
Entamoeba histolytica protein kinase, putative 0.0037 0.0257 1
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0023 0.0114 0.004
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0023 0.0114 0.0114
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0984 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0984 1 1
Entamoeba histolytica protein kinase, putative 0.0035 0.0233 0.909
Echinococcus granulosus serine/threonine protein kinase 0.0025 0.0138 0.0138
Echinococcus multilocularis nervana 2 0.0023 0.0112 0.0112
Echinococcus multilocularis rac serine:threonine kinase 0.0025 0.0138 0.0138
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0984 1 1
Trichomonas vaginalis AGC family protein kinase 0.0037 0.0257 0.0547
Echinococcus granulosus nervana 2 0.0023 0.0112 0.0112
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0023 0.0114 0.0114
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0025 0.0138 0.0064
Schistosoma mansoni serine/threonine-protein kinase 0.0025 0.0138 0.0138
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0035 0.0233 0.0233
Trichomonas vaginalis AGC family protein kinase 0.0037 0.0257 0.0547
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0075 0.0075

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7481 nM BindingDB_Patents: LC-MS Biochemical Assay. Mutant IDH1 R132H catalytic activity was monitored using the quantitative liquid chromatography/mass spectrometry (LC-MS) detection of 2-HG, a product of the NADPH-dependent alpha-KG reduction reaction.More specifically, the biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Costar, Cat. No. 781201) using a final reaction volume of 30 uL and the following assay buffer conditions: 50 mM HEPES pH 7.4, 10 mM MgCl2, 50 mM KCl, 1 mM DTT, 0.02% BSA, 5 uM NADPH and 100 uM alpha-KG.The final reaction mixture contained 3.3% DMSO and inhibitors with concentrations ranging 0.02-50 uM. The IDH1 enzyme was used at a final concentration of 0.25 nM. Following 45 minutes incubation, the reaction mixtures were quenched by the addition of 10 uL of 16% formic acid containing 800 nM of 5-carbon labeled 13C-2-HG). The protein was then precipitated by the addition of 2.5 volumes of acetonitrile followed by centrifugation (3000xg, 20 minutes). 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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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